data_MnPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   92.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPBr2
_chemical_formula_sum   'Mn1 P1 Br2'
_cell_volume   100.49
_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  Mn2  1  0.97  0.75  0.38  1.0
  P  P3  1  0.7  0.0  0.8  1.0
  Br  Br0  1  1.0  0.75  0.67  1.0
  Br  Br1  1  0.41  0.0  0.58  1.0

data_MnPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.18
_cell_angle_alpha   92.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPBr2
_chemical_formula_sum   'Mn1 P1 Br2'
_cell_volume   100.49
_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  0.25  0.03  0.62  1.0
  P  P1  1  0.0  0.3  0.2  1.0
  Br  Br2  1  0.0  0.59  0.42  1.0
  Br  Br3  1  0.25  0.0  0.33  1.0

Mn P Br Br