data_MnPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   140.24
_cell_angle_beta   140.24
_cell_angle_gamma   57.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPb2Se
_chemical_formula_sum   'Mn1 Pb2 Se1'
_cell_volume   103.29
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.16  0.0  0.78  1.0
  Pb  Pb2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.0  0.16  0.78  1.0

data_MnPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.34
_cell_angle_alpha   109.88
_cell_angle_beta   109.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPb2Se
_chemical_formula_sum   'Mn1 Pb2 Se1'
_cell_volume   103.29
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.56  0.56  0.56  1.0
  Pb  Pb2  1  0.78  0.62  0.62  1.0
  Se  Se3  1  0.62  0.78  0.62  1.0

Mn Pb Pb Se