data_global
loop_
_publ_author_name
'Voloshin, A. V.'
'Subbotin, V. V.'
'Yakovenchuk, V. N.'
'Pakhomovsky, Y. A.'
'Men'shikov, Y. P.'
'Nadezhina, T. N.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 New data on the ewaldite
;
_journal_name_full
'Zapiski Vsesoyuznogo Mineralogicheskogo Obshchestva'
_journal_page_first              56
_journal_page_last               66
_journal_volume                  1992
_journal_year                    1992
_chemical_formula_sum            'Ba Ca C O6.72'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.318
_cell_length_b                   5.318
_cell_length_c                   12.837
_cell_volume                     314.406
#BEGIN Tags that were not found in dictionaries:
_chemical_name                   Ewaldite
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ba 0.33333 0.66667 0.00000 1.00000 ?
Ca 0.33333 0.66667 0.30450 1.00000 ?
C 0.00000 0.00000 0.42700 1.00000 ?
O1 0.13900 -0.13900 0.42600 1.00000 ?
O2 0.29200 0.08100 0.66500 0.19000 0.05319
O3 0.53200 0.06200 0.15100 0.12000 0.03293
O4 0.60300 0.21200 0.27700 0.24000 0.02533
O5 0.23100 0.46600 0.70300 0.07000 0.06206
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
Ba 0.00887 0.00887 0.01773 0.00443 0.00000 0.00000
Ca 0.00811 0.00811 0.00887 0.00405 0.00000 0.00000
C 0.00773 0.00773 0.01773 0.00393 0.00000 0.00000
O1 0.00798 0.00798 0.04813 0.01013 0.00127 -0.00127
