data_[Ba1Cu2P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2104]
_cell_length_b [6.2155]
_cell_length_c [8.1327]
_cell_angle_alpha [70.4660]
_cell_angle_beta [80.2919]
_cell_angle_gamma [62.3657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCu2(PS3)2]
_chemical_formula_sum '[Ba1 Cu2 P2 S6]'
_cell_volume [262.0748]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu1  2  0.2752  0.4129  0.1194  1.0
  P  P2  2  0.0004  0.9972  0.1425  1.0
  S  S3  2  0.0067  0.6556  0.2919  1.0
  S  S4  2  0.3050  0.0157  0.1826  1.0
  S  S5  2  0.3067  0.6797  0.8410  1.0
]