data_[Mn1Pb2S3]
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 [Pmm2]
_cell_length_a [4.1292]
_cell_length_b [20.2948]
_cell_length_c [4.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MnPb2S3]
_chemical_formula_sum '[Mn1 Pb2 S3]'
_cell_volume [369.7923]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.1406  1
  Pb  Pb1  2  0.0000  0.1304  0.5953  1
  S  S2  2  0.5000  0.1155  0.0105  1
  S  S3  1  0.0000  0.0000  0.4475  1
]