data_MgFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.55
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Br
_chemical_formula_sum   'Mg1 Fe2 Br1'
_cell_volume   67.89
_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  Mg3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.47  0.28  0.77  1.0
  Fe  Fe2  1  0.97  0.28  0.03  1.0
  Br  Br0  1  0.22  0.0  0.4  1.0

data_MgFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.55
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Br
_chemical_formula_sum   'Mg1 Fe2 Br1'
_cell_volume   67.89
_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  Mg0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.47  0.28  0.77  1.0
  Fe  Fe2  1  0.97  0.28  0.03  1.0
  Br  Br3  1  0.22  0.0  0.4  1.0

Mg Fe Fe Br
Mg Fe Fe Br 0 2 - o o 0 1 o o - 0 1 - o - 0 3 o o o 1 3 o o o 1 2 - o + 1 2 o o + 2 3 + o o 