data_[Mn4Cu4Sn8Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8181]
_cell_length_b [17.0706]
_cell_length_c [13.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnCuSn2Se5]
_chemical_formula_sum '[Mn4 Cu4 Sn8 Se20]'
_cell_volume [856.3861]
_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  0.2244  0.0283  1.0
  Cu  Cu1  4  0.0000  0.4206  0.4561  1.0
  Sn  Sn2  4  0.0000  0.0951  0.6396  1.0
  Sn  Sn3  4  0.0000  0.1065  0.2813  1.0
  Se  Se4  4  0.0000  0.0715  0.0668  1.0
  Se  Se5  4  0.0000  0.2613  0.6588  1.0
  Se  Se6  4  0.0000  0.2856  0.4051  1.0
  Se  Se7  4  0.0000  0.3672  0.9947  1.0
  Se  Se8  4  0.0000  0.4832  0.2933  1.0
]