data_[Mn2Pb10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2459]
_cell_length_b [12.4147]
_cell_length_c [7.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnPb5S6]
_chemical_formula_sum '[Mn2 Pb10 S12]'
_cell_volume [612.2532]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb1  4  0.0000  0.1645  0.5000  1.0
  Pb  Pb2  4  0.0000  0.3306  0.0000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2233  0.1493  0.2241  1.0
  S  S5  4  0.2277  0.0000  0.7533  1.0
]