data_MgFeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.45
_cell_length_c   3.28
_cell_angle_alpha   81.55
_cell_angle_beta   69.93
_cell_angle_gamma   28.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeBr
_chemical_formula_sum   'Mg1 Fe1 Br1'
_cell_volume   60.57
_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
  Mg  Mg2  1  0.76  0.77  0.31  1.0
  Fe  Fe1  1  0.76  0.77  0.11  1.0
  Br  Br0  1  0.76  0.77  0.4  1.0

data_MgFeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.53
_cell_length_b   12.41
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   122.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFeBr
_chemical_formula_sum   'Mg2 Fe2 Br2'
_cell_volume   121.13
_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
  Mg  Mg0  2  0.27  0.5  0.93  1.0
  Fe  Fe1  2  0.27  0.5  0.12  1.0
  Br  Br2  2  0.27  0.5  0.83  1.0

Mg Fe Br