#------------------------------------------------------------------------------
#$Date: 2009-12-09 15:57:16 +0200 (Wed, 09 Dec 2009) $
#$Revision: 1012 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1100910-simple-fractions.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100910
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_page_first     1292
_journal_page_last     1293
_publ_section_title
;
Bismuth(V) iron(III) tris(phosphate) oxide
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P2 (1) /m'
loop_
_publ_author_name
    'Benabad, Aicha'
    'Bakhous, Karima'
    'Cherkaoui, Fatima'
    'Holt, Elizabeth M.'
_publ_section_synopsis
;
Bi^V^~0.4~Fe^III^~3~O(PO~4~)~3~ exists as a branched polymeric chain of Fe
atoms singly or doubly bridged by oxo and phosphate O atoms, in between which
are found Bi sites.
;
_chemical_name_systematic     'Bismuth(V) iron(III) tris(phosphate) oxide'
_chemical_name_common     'Bismuth(V)iron(III) oxophosphate'
_chemical_formula_moiety     'Bi0.4 Fe3 O (PO4)3'
_chemical_formula_sum     'Bi0.4 Fe3 O13 P3'
_chemical_formula_structural     'Bi0.4 Fe3 O (PO4)3'
_chemical_formula_weight     552.04
_symmetry_cell_setting     monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x, -y-1/2, z'
_cell_length_a     7.4960(10)
_cell_length_b     6.3080(10)
_cell_length_c     10.125(2)
_cell_angle_alpha     90.00
_cell_angle_beta     100.110(10)
_cell_angle_gamma     90.00
_cell_volume     471.32(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     35
_cell_measurement_theta_min     8.5
_cell_measurement_theta_max     13.2
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'chunk'
_exptl_crystal_colour     red
_exptl_crystal_size_max      .1
_exptl_crystal_size_mid      .1
_exptl_crystal_size_min      .1
_exptl_crystal_density_diffrn     3.890
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     520.4
_exptl_absorpt_coefficient_mu     12.579
_exptl_absorpt_correction_type     '\y-scan'
_exptl_absorpt_process_details     '(XEMP; Siemens, 1990a)'
_exptl_absorpt_correction_T_min      .244
_exptl_absorpt_correction_T_max      .284
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Syntex P4 four-circle'
_diffrn_measurement_method     \q/2\q
_diffrn_reflns_number     2030
_diffrn_reflns_av_R_equivalents      .088
_diffrn_reflns_av_sigmaI/netI      .145
_diffrn_reflns_theta_min     2.76
_diffrn_reflns_theta_max     30
_diffrn_reflns_theta_full     29.99
_diffrn_measured_fraction_theta_max      .986
_diffrn_measured_fraction_theta_full      .986
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_decay_%      .000
_reflns_number_total     1468
_reflns_number_gt     867
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .099
_refine_ls_R_factor_gt      .058
_refine_ls_wR_factor_ref      .128
_refine_ls_goodness_of_fit_ref      .835
_refine_ls_restrained_S_all      .835
_refine_ls_number_reflns     1468
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     none
_refine_ls_weighting_scheme
               'calc w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .056
_refine_ls_shift/su_mean      .049
_refine_diff_density_max      .25
_refine_diff_density_min      -.72
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .0000(19)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe'  .3010  .8450
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Bi' 'Bi' -4.8610 10.5590
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Bi1  .6591(2) 1/4  .19371(15)  .0114(5) Uani d SP  .40(3) . . Bi
    Fe1 0 0 0  .0070(4) Uani d S 1 . . Fe
    Fe2  .6496(2) 1/4  -.20185(16)  .0060(4) Uani d S 1 . . Fe
    Fe3  .2143(2) 1/4  -.43654(16)  .0081(4) Uani d S 1 . . Fe
    O1  .8762(11) 1/4  -.0928(7)  .0088(16) Uani d S 1 . . O
    P1  .7834(4) 1/4  .5116(3)  .0072(6) Uani d S 1 . . P
    O11  .9749(10) 1/4  .5901(8)  .0120(18) Uani d S 1 . . O
    O12  .6511(11) 1/4  .6076(8)  .0129(18) Uani d S 1 . . O
    O13  .7512(8) 0.0608(9)  .4154(5)  .0113(12) Uani d . 1 . . O
    P2  .3173(4) 1/4  -.1129(3)  .0061(6) Uani d S 1 . . P
    O21  .3585(10) 1/4  -.2563(7)  .0060(15) Uani d S 1 . . O
    O22  .5078(11) 1/4  -.0310(7)  .0091(16) Uani d S 1 . . O
    O23  .2109(7) 0.0486(9)  -.0936(5)  .0088(12) Uani d . 1 . . O
    P3  .2634(4) 1/4  .2394(3)  .0064(6) Uani d S 1 . . P
    O31  .2150(12) 1/4  .3744(8)  .0161(19) Uani d S 1 . . O
    O32  .0829(10) 1/4  .1343(7)  .0083(16) Uani d S 1 . . O
    O33  .3797(7) 0.4374(9)  .2129(5)  .0093(12) Uani d . 1 . . O
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Bi1  .0118(8)  .0106(9)  .0121(8) 0  .0033(6) 0
    Fe1  .0078(7)  .0038(7)  .0098(8)  -.0015(6)  .0030(6)  -.0002(6)
    Fe2  .0051(7)  .0052(8)  .0078(7) 0  .0018(6) 0
    Fe3  .0107(8)  .0064(8)  .0074(8) 0  .0020(6) 0
    O1  .013(4)  .008(4)  .003(3) 0  -.004(3) 0
    P1  .0109(13)  .0045(13)  .0075(13) 0  .0051(11) 0
    O11  .009(4)  .015(5)  .011(4) 0  -.002(3) 0
    O12  .010(4)  .021(5)  .008(4) 0  .001(3) 0
    O13  .020(3)  .005(3)  .009(3)  .002(2)  .003(2)  .002(2)
    P2  .0074(12)  .0049(13)  .0076(13) 0  .0059(10) 0
    O21  .002(3)  .010(4)  .006(3) 0  .000(3) 0
    O22  .013(4)  .011(4)  .002(3) 0  -.001(3) 0
    O23  .011(3)  .006(3)  .011(3)  .002(2)  .004(2)  .002(2)
    P3  .0091(13)  .0039(13)  .0064(13) 0  .0023(10) 0
    O31  .022(4)  .020(5)  .008(4) 0  .006(3) 0
    O32  .022(3)  .020(4)  .007(4) 0  .006(3) 0
    O33  .010(3)  .005(3)  .013(3)  .000(2)  .003(2)  .001(2)
