data_[Cs12In4As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2706]
_cell_length_b [11.4264]
_cell_length_c [9.6284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3InAs]
_chemical_formula_sum '[Cs12 In4 As4]'
_cell_volume [1093.2781]
_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  8  0.2190  0.1836  0.2753  1.0
  Cs  Cs1  4  0.0672  0.5000  0.8652  1.0
  In  In2  4  0.0531  0.0000  0.7234  1.0
  As  As3  4  0.2092  0.0000  0.6200  1.0
]