data_MnPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   5.35
_cell_angle_alpha   112.58
_cell_angle_beta   112.58
_cell_angle_gamma   29.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPb3
_chemical_formula_sum   'Mn1 Pb3'
_cell_volume   109.61
_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  0.46  0.0  0.46  1.0
  Pb  Pb2  1  0.15  0.0  0.9  1.0
  Pb  Pb3  1  0.77  0.0  0.02  1.0

data_MnPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.35
_cell_length_c   6.74
_cell_angle_alpha   112.58
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPb3
_chemical_formula_sum   'Mn1 Pb3'
_cell_volume   109.61
_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  0.0  0.02  0.77  1.0
  Pb  Pb2  1  0.0  0.46  0.46  1.0
  Pb  Pb3  1  0.0  0.9  0.15  1.0

Mn Pb Pb Pb
Mn Pb Pb Pb 0 3 - o o 0 2 o o - 0 1 o o o 0 1 - o - 1 2 o o - 1 2 o o o 1 1 + - o 1 3 o o o 1 3 o o + 