data_[Cs2In2P4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.9485]
_cell_length_b [10.1599]
_cell_length_c [7.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsInP2S7]
_chemical_formula_sum '[Cs2 In2 P4 S14]'
_cell_volume [639.2860]
_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  2  0.0000  0.0775  0.5000  1.0
  In  In1  2  0.0000  0.4987  0.0000  1.0
  P  P2  4  0.1974  0.8396  0.0785  1.0
  S  S3  4  0.1433  0.6778  0.2250  1.0
  S  S4  4  0.1744  0.4589  0.7323  1.0
  S  S5  4  0.1979  0.3141  0.1547  1.0
  S  S6  2  0.0000  0.9613  0.0000  1.0
]