data_[Cs2P2S4]
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 [4.6961]
_cell_length_b [7.4035]
_cell_length_c [8.4984]
_cell_angle_alpha [106.0386]
_cell_angle_beta [105.2656]
_cell_angle_gamma [90.7400]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsPS2]
_chemical_formula_sum '[Cs2 P2 S4]'
_cell_volume [272.7806]
_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  0.6564  0.5749  0.9313  1
  Cs  Cs1  1  0.9597  0.9340  0.5153  1
  P  P2  1  0.1696  0.0088  0.0139  1
  P  P3  1  0.3677  0.4352  0.4180  1
  S  S4  1  0.0502  0.4556  0.5473  1
  S  S5  1  0.3170  0.6010  0.2609  1
  S  S6  1  0.3458  0.1283  0.2782  1
  S  S7  1  0.7770  0.1003  0.9188  1
]