data_[Cs4Pa4In4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pa  1.5000  1.8000  1.0400
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.4683]
_cell_length_b [9.7551]
_cell_length_c [10.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsPaInS4]
_chemical_formula_sum '[Cs4 Pa4 In4 S16]'
_cell_volume [873.8300]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.6824  1
  Pa  Pa1  4  0.2500  0.2500  0.2500  1
  In  In2  4  0.0000  0.0000  0.0000  1
  S  S3  8  0.0000  0.0797  0.2668  1
  S  S4  8  0.1924  0.2500  0.0069  1
]