data_[Mn4Cu4Bi8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [Cmc2_1]
_cell_length_a [4.0080]
_cell_length_b [18.3839]
_cell_length_c [12.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnCuBi2Se5]
_chemical_formula_sum '[Mn4 Cu4 Bi8 Se20]'
_cell_volume [902.6802]
_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
[
  Mn  Mn0  4  0.0000  0.1963  0.0110  1.0
  Cu  Cu1  4  0.0000  0.4155  0.4578  1.0
  Bi  Bi2  4  0.0000  0.0972  0.2780  1.0
  Bi  Bi3  4  0.0000  0.1460  0.6822  1.0
  Se  Se4  4  0.0000  0.0587  0.0575  1.0
  Se  Se5  4  0.0000  0.2948  0.6568  1.0
  Se  Se6  4  0.0000  0.2976  0.3681  1.0
  Se  Se7  4  0.0000  0.3374  0.0186  1.0
  Se  Se8  4  0.0000  0.4905  0.2940  1.0
]