data_MnPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   7.81
_cell_length_c   3.49
_cell_angle_alpha   82.53
_cell_angle_beta   72.27
_cell_angle_gamma   25.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPbBr
_chemical_formula_sum   'Mn1 Pb1 Br1'
_cell_volume   83.78
_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  Mn1  1  0.88  0.94  0.91  1.0
  Pb  Pb2  1  0.88  0.94  0.61  1.0
  Br  Br0  1  0.88  0.94  0.62  1.0

data_MnPbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   15.15
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   122.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnPbBr
_chemical_formula_sum   'Mn2 Pb2 Br2'
_cell_volume   167.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.44  0.5  0.21  1.0
  Pb  Pb1  2  0.44  0.5  0.5  1.0
  Br  Br2  2  0.44  0.5  0.49  1.0

Mn Pb Br
Mn Pb Br 0 2 o o o 0 1 o o o 1 2 o o o 