data_global
_amcsd_formula_title 'Ba10(PO4)6S'
loop_
_publ_author_name
'Henning P A'
'Adolfsson E'
'Grins J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 215 
_journal_year 2000
_journal_page_first 226
_journal_page_last 230
_publ_section_title
;
 The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se
;
_database_code_amcsd 0019726
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba10 P6 O24 S'
_cell_length_a 10.252
_cell_length_b 10.252
_cell_length_c 7.659
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 697.140
_exptl_crystal_density_diffrn      4.705
_symmetry_space_group_name_H-M 'P -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,-x+y,-z'
  '-x+y,-x,z'
  '-x,-y,-z'
  '-y,x-y,z'
  'x-y,x,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba11   0.33333   0.66667   0.01420   0.01230
Ba12   0.33333   0.66667   0.51060   0.01230
Ba2   0.24505   0.98244   0.26060   0.01230
P   0.40100   0.37220   0.23040   0.00740
O1   0.35360   0.48370   0.30200   0.03800
O2   0.57250   0.44510   0.19900   0.03800
O31   0.34400   0.24520   0.09400   0.03800
O32   0.33700   0.28810   0.40320   0.03800
S   0.00000   0.00000   0.50000   0.00600