data_MnPBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPBr
_chemical_formula_sum   'Mn1 P1 Br1'
_cell_volume   52.72
_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  0.98  0.98  0.98  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.46  0.46  0.46  1.0

data_MnPBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnPBr
_chemical_formula_sum   'Mn3 P3 Br3'
_cell_volume   158.16
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.02  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.54  1.0

Mn P Br
Mn P Br 0 1 + + + 0 2 + + o 0 2 + o + 0 2 + o o 0 2 o + + 0 2 o + o 0 2 o o + 1 2 o o - 1 2 o - o 1 2 o - - 1 2 - o o 1 2 - o - 1 2 - - o 
MnPBr crystallizes in the trigonal R3m space group. Mn(1) is bonded in a single-bond geometry to one P(1) and three equivalent Br(1) atoms. The Mn(1)-P(1) bond length is 0.25 Å. All Mn(1)-Br(1) bond lengths are 3.05 Å. P(1) is bonded in a single-bond geometry to one Mn(1) and three equivalent Br(1) atoms. All P(1)-Br(1) bond lengths are 2.78 Å. Br(1) is bonded to three equivalent Mn(1) and three equivalent P(1) atoms to form edge-sharing BrMn3P3 octahedra.