data_[Mn4Sn4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0811]
_cell_length_b [17.4789]
_cell_length_c [13.2904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnSnPb2Se5]
_chemical_formula_sum '[Mn4 Sn4 Pb8 Se20]'
_cell_volume [948.0562]
_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  0.4751  0.4434  1.0
  Sn  Sn1  4  0.0000  0.2051  0.0196  1.0
  Pb  Pb2  4  0.0000  0.1076  0.6832  1.0
  Pb  Pb3  4  0.0000  0.1411  0.3192  1.0
  Se  Se4  4  0.0000  0.0489  0.0439  1.0
  Se  Se5  4  0.0000  0.2770  0.6688  1.0
  Se  Se6  4  0.0000  0.3459  0.3692  1.0
  Se  Se7  4  0.0000  0.3863  0.0045  1.0
  Se  Se8  4  0.0000  0.4779  0.7722  1.0
]