data_[Cu4Bi8Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0857]
_cell_length_b [18.2970]
_cell_length_c [13.1194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CuBi2SbSe5]
_chemical_formula_sum '[Cu4 Bi8 Sb4 Se20]'
_cell_volume [980.7595]
_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
[
  Cu  Cu0  4  0.0000  0.4246  0.4554  1
  Bi  Bi1  4  0.0000  0.0853  0.6540  1
  Bi  Bi2  4  0.0000  0.1124  0.2587  1
  Sb  Sb3  4  0.0000  0.2279  0.0203  1
  Se  Se4  4  0.0000  0.0505  0.0568  1
  Se  Se5  4  0.0000  0.2873  0.6998  1
  Se  Se6  4  0.0000  0.2981  0.3885  1
  Se  Se7  4  0.0000  0.3743  0.0010  1
  Se  Se8  4  0.0000  0.4864  0.2894  1
]