scripts/cif_fix_values: tests/cases/cif_fix_values_062.inp data_2100156: NOTE, data item '_cell_measurement_temperature' value '100 K' was changed to '100' -- the value should be numeric and without a unit designator.
scripts/cif_fix_values: tests/cases/cif_fix_values_062.inp data_2100156: NOTE, data item '_atom_site_thermal_displace_type' value 'Uij' was replaced with the value 'Uani' as specified in the replacement file 'tests/inputs/replacement_values.lst' (11 times).
data_2100156
loop_
_publ_author_name
'Ricci, John S.'
'Stevens, Raymond C.'
'McMullan, Richard K.'
'Klooster, Wim T.'
_publ_section_title
;
Sr(OH)2.8H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              381
_journal_page_last               386
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     Sr(OH)2.8H2O
_chemical_formula_sum            'H18 O10 Sr'
_chemical_formula_weight         265.76
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9900(10)
_cell_length_b                   8.9900(10)
_cell_length_c                   11.534(2)
_cell_measurement_temperature    100
_cell_volume                     932.2(4)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.8940(10)
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '100 K' was changed
to '100' -- the value should be numeric and without a unit
designator.

data item '_atom_site_thermal_displace_type' value 'Uij' was replaced
with the value 'Uani' as specified in the replacement file
'tests/inputs/replacement_values.lst' (11 times).

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               2100156
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,-z
y,-x,-z
-x,y,1/2+z
x,-y,1/2+z
y,x,1/2-z
-y,-x,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,-z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_thermal_displace_type
Sr 0.00000 0.00000 0.25000 1.0000 d ? Uani
O1 0.00000 0.50000 0.09538(11) 1.0000 d ? Uani
O2 0.00000 0.50000 0.34108(11) 1.0000 d ? Uani
O3 0.09559(8) 0.22235(8) 0.12558(5) 1.0000 d ? Uani
O4 0.09574(8) 0.22363(8) 0.87655(5) 1.0000 d ? Uani
H1 0.0000 0.5000 0.0118(2) 1.0000 d ? Uani
H2 0.0000 0.5000 0.2573(2) 1.0000 d ? Uani
H3 0.05430(10) 0.32560(10) 0.12010(10) 1.0000 d ? Uani
H4 0.2029(2) 0.2370(2) 0.13290(10) 1.0000 d ? Uani
H5 0.0556(2) 0.32660(10) 0.86250(10) 1.0000 d ? Uani
H6 0.08930(10) 0.2093(2) 0.96010(10) 1.0000 d ? Uani
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
Sr 0.0054(2) 0.0054(2) 0.0067(3) -0.0005(4) 0.0000 0.0000
O1 0.0095(3) 0.0095(3) 0.0098(5) 0.0000 0.0000 0.0000
O2 0.0102(3) 0.0102(3) 0.0087(6) 0.0000 0.0000 0.0000
O3 0.0105(4) 0.0094(4) 0.0133(3) -0.0005(2) 0.0007(2) 0.0022(2)
O4 0.0107(3) 0.0081(3) 0.0124(3) 0.0005(2) -0.0008(2) -0.0014(2)
H1 0.0298(7) 0.0298(7) 0.0136(11) 0.0000 0.0000 0.0000
H2 0.0295(7) 0.0295(7) 0.0151(10) 0.0000 0.0000 0.0000
H3 0.0218(6) 0.0175(7) 0.0259(6) 0.0042(5) 0.0002(4) 0.0005(4)
H4 0.0163(6) 0.0269(6) 0.0310(6) -0.0007(5) -0.0012(4) 0.0020(5)
H5 0.0232(6) 0.0172(6) 0.0238(5) 0.0040(5) -0.0013(4) -0.0001(4)
H6 0.0306(6) 0.0256(6) 0.0192(5) -0.0003(5) 0.0009(5) 0.0022(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr O3 . . 2.6065(7) yes
Sr O4 . . 2.6295(7) yes
O3 O4 . ? 3.0830(10) yes
O3 O4 . ? 3.0880(10) yes
O3 O3 . ? 3.2920(10) yes
O3 O4 . ? 3.3670(10) yes
O4 O4 . ? 3.3420(10) yes
O1 H1 . . 0.964(3) yes
O2 H2 . . 0.967(3) yes
O3 H3 . . 1.001(2) yes
O3 H4 . . 0.977(2) yes
O4 H5 . . 1.007(2) yes
O4 H6 . . 0.974(2) yes
