data_[Cs2P2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1089]
_cell_length_b [6.5558]
_cell_length_c [7.0617]
_cell_angle_alpha [81.0685]
_cell_angle_beta [66.2331]
_cell_angle_gamma [81.8738]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsPS]
_chemical_formula_sum '[Cs2 P2 S2]'
_cell_volume [254.7148]
_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
[
  Cs  Cs0  1  0.2415  0.2095  0.4809  1.0
  Cs  Cs1  1  0.6076  0.6888  0.9330  1.0
  P  P2  1  0.8614  0.7413  0.3530  1.0
  P  P3  1  0.9911  0.9834  0.1186  1.0
  S  S4  1  0.5043  0.6936  0.4602  1.0
  S  S5  1  0.7569  0.1521  0.9995  1.0
]