data_MnGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.85
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   98.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGa2Br
_chemical_formula_sum   'Mn1 Ga2 Br1'
_cell_volume   83.37
_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  Mn3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.43  0.42  0.87  1.0
  Ga  Ga2  1  0.22  0.42  0.19  1.0
  Br  Br0  1  0.62  0.0  0.53  1.0

data_MnGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.85
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   98.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGa2Br
_chemical_formula_sum   'Mn1 Ga2 Br1'
_cell_volume   83.37
_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
  Ga  Ga1  1  0.22  0.42  0.19  1.0
  Ga  Ga2  1  0.43  0.42  0.87  1.0
  Br  Br3  1  0.62  0.0  0.53  1.0

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