data_[P2Os2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Os  2.2000  1.3000  0.6730
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.1491]
_cell_length_b [6.1491]
_cell_length_c [17.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [POsS3]
_chemical_formula_sum '[P2 Os2 S6]'
_cell_volume [585.5541]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  P  P0  1  0.0000  0.0000  0.4190  1
  P  P1  1  0.0000  0.0000  0.5421  1
  Os  Os2  2  0.3333  0.6667  0.5036  1
  S  S3  3  0.0000  0.3917  0.4304  1
  S  S4  3  0.0000  0.6763  0.5802  1
]