data_Mn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.41
_cell_angle_alpha   97.06
_cell_angle_beta   97.06
_cell_angle_gamma   37.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Br
_chemical_formula_sum   'Mn3 Br1'
_cell_volume   53.38
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.76  0.0  0.45  1.0
  Mn  Mn3  1  0.14  0.0  0.92  1.0
  Br  Br0  1  0.95  0.0  0.19  1.0

data_Mn3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.41
_cell_length_c   4.48
_cell_angle_alpha   97.06
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Br
_chemical_formula_sum   'Mn3 Br1'
_cell_volume   53.38
_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
  Mn  Mn1  1  0.0  0.45  0.76  1.0
  Mn  Mn2  1  0.0  0.92  0.14  1.0
  Br  Br3  1  0.0  0.19  0.95  1.0

Mn Mn Mn Br
Mn Mn Mn Br 0 3 - o o 0 2 o o - 1 3 o o o 