data_[Cu4Sn4Bi8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1296]
_cell_length_b [17.8609]
_cell_length_c [13.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CuSnBi2Se5]
_chemical_formula_sum '[Cu4 Sn4 Bi8 Se20]'
_cell_volume [984.7550]
_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  0.4958  0.9862  1.0
  Sn  Sn1  4  0.0000  0.2075  0.9926  1.0
  Bi  Bi2  4  0.0000  0.0981  0.2462  1.0
  Bi  Bi3  4  0.0000  0.1444  0.7021  1.0
  Se  Se4  4  0.0000  0.0516  0.0434  1.0
  Se  Se5  4  0.0000  0.2775  0.3476  1.0
  Se  Se6  4  0.0000  0.2957  0.6495  1.0
  Se  Se7  4  0.0000  0.3688  0.0521  1.0
  Se  Se8  4  0.0000  0.4952  0.3042  1.0
]