data_[Mn4Cu4Sb8Se20]
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
  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 [3.9380]
_cell_length_b [18.8697]
_cell_length_c [12.2304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnCuSb2Se5]
_chemical_formula_sum '[Mn4 Cu4 Sb8 Se20]'
_cell_volume [908.8371]
_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  0.1937  0.0151  1.0
  Cu  Cu1  4  0.0000  0.4133  0.4516  1.0
  Sb  Sb2  4  0.0000  0.0825  0.2677  1.0
  Sb  Sb3  4  0.0000  0.1620  0.6863  1.0
  Se  Se4  4  0.0000  0.0569  0.0532  1.0
  Se  Se5  4  0.0000  0.2961  0.3730  1.0
  Se  Se6  4  0.0000  0.3013  0.6620  1.0
  Se  Se7  4  0.0000  0.3301  0.0302  1.0
  Se  Se8  4  0.0000  0.4843  0.2847  1.0
]