data_[In12Cu3Bi3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1648]
_cell_length_b [8.1648]
_cell_length_c [19.8604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [In4CuBiSe8]
_chemical_formula_sum '[In12 Cu3 Bi3 Se24]'
_cell_volume [1146.5912]
_cell_formula_units_Z [3]
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
[
  In  In0  9  0.1759  0.3518  0.8313  1.0
  In  In1  3  0.0000  0.0000  0.6251  1.0
  Cu  Cu2  3  0.0000  0.0000  0.3751  1.0
  Bi  Bi3  3  0.0000  0.0000  0.0056  1.0
  Se  Se4  9  0.1691  0.3381  0.0879  1.0
  Se  Se5  9  0.1741  0.3482  0.5760  1.0
  Se  Se6  3  0.0000  0.0000  0.2482  1.0
  Se  Se7  3  0.0000  0.0000  0.7604  1.0
]