data_MnPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   5.6
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   30.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPbSe2
_chemical_formula_sum   'Mn1 Pb1 Se2'
_cell_volume   108.55
_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  0.77  0.0  0.88  1.0
  Pb  Pb1  1  0.5  0.0  0.63  1.0
  Se  Se2  1  0.46  0.0  0.43  1.0
  Se  Se3  1  0.36  0.0  0.92  1.0

data_MnPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.6
_cell_length_c   6.22
_cell_angle_alpha   97.61
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPbSe2
_chemical_formula_sum   'Mn1 Pb1 Se2'
_cell_volume   108.55
_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  0.88  0.77  1.0
  Pb  Pb1  1  0.0  0.63  0.5  1.0
  Se  Se2  1  0.0  0.43  0.46  1.0
  Se  Se3  1  0.0  0.92  0.36  1.0

Mn Pb Se Se
Mn Pb Se Se 0 1 o o o 1 2 o o o 1 3 o o o 