data_global
_chemical_name_mineral 'Ewaldite'
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'
_journal_name_full 'Zapiski Vsesoyuznogo Mineralogicheskogo Obshchestva'
_journal_volume 1992 
_journal_year 1992
_journal_page_first 56
_journal_page_last 66
_publ_section_title
;
 New data on the ewaldite
;
_database_code_amcsd 0015721
_chemical_formula_sum 'Ba Ca C O6.72'
_cell_length_a 5.318
_cell_length_b 5.318
_cell_length_c 12.837
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 314.406
_exptl_crystal_density_diffrn      3.136
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_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_U_iso_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