data_[In4Cu8Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0719]
_cell_length_b [12.1875]
_cell_length_c [7.0122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [InCu2Se3]
_chemical_formula_sum '[In4 Cu8 Se12]'
_cell_volume [569.7704]
_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
[
  In  In0  4  0.1390  0.4093  0.8948  1.0
  Cu  Cu1  4  0.1236  0.0814  0.8815  1.0
  Cu  Cu2  4  0.1359  0.2465  0.3827  1.0
  Se  Se3  4  0.0330  0.0835  0.5190  1.0
  Se  Se4  4  0.4911  0.0940  0.9929  1.0
  Se  Se5  4  0.4964  0.2656  0.5191  1.0
]