data_[Mn1Pb1Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5442]
_cell_length_b [18.4031]
_cell_length_c [5.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnPbSe2]
_chemical_formula_sum '[Mn1 Pb1 Se2]'
_cell_volume [353.7126]
_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  0.2676  0.5000  0.1934  1
  Pb  Pb1  1  0.7260  0.5000  0.7186  1
  Se  Se2  2  0.7580  0.4075  0.1629  1
]