data_[Cs12In2As6]
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 [P2_1/m]
_cell_length_a [10.7885]
_cell_length_b [6.4663]
_cell_length_c [12.4435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs6InAs3]
_chemical_formula_sum '[Cs12 In2 As6]'
_cell_volume [849.9968]
_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  0.0829  0.2500  0.3631  1.0
  Cs  Cs1  2  0.1200  0.2500  0.6757  1.0
  Cs  Cs2  2  0.1347  0.2500  0.0170  1.0
  Cs  Cs3  2  0.2565  0.7500  0.2241  1.0
  Cs  Cs4  2  0.4372  0.2500  0.5363  1.0
  Cs  Cs5  2  0.4653  0.2500  0.9269  1.0
  In  In6  2  0.3284  0.7500  0.7212  1.0
  As  As7  2  0.1876  0.7500  0.8782  1.0
  As  As8  2  0.2107  0.7500  0.5106  1.0
  As  As9  2  0.4222  0.2500  0.2271  1.0
]