data_[Mn4Cu4Bi8S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8645]
_cell_length_b [17.8348]
_cell_length_c [11.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnCuBi2S5]
_chemical_formula_sum '[Mn4 Cu4 Bi8 S20]'
_cell_volume [802.5441]
_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  0.1995  0.0124  1.0
  Cu  Cu1  4  0.0000  0.4228  0.4528  1.0
  Bi  Bi2  4  0.0000  0.1003  0.2810  1.0
  Bi  Bi3  4  0.0000  0.1482  0.6866  1.0
  S  S4  4  0.0000  0.0693  0.0551  1.0
  S  S5  4  0.0000  0.2932  0.6565  1.0
  S  S6  4  0.0000  0.3032  0.3683  1.0
  S  S7  4  0.0000  0.3362  0.0197  1.0
  S  S8  4  0.0000  0.4961  0.2914  1.0
]