data_MgFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.5
_cell_angle_alpha   100.71
_cell_angle_beta   100.71
_cell_angle_gamma   36.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Br
_chemical_formula_sum   'Mg1 Fe2 Br1'
_cell_volume   82.91
_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  0.93  0.0  0.6  1.0
  Fe  Fe2  1  0.6  0.0  0.8  1.0
  Br  Br0  1  0.26  0.0  0.7  1.0

data_MgFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.06
_cell_length_c   5.5
_cell_angle_alpha   100.71
_cell_angle_beta   90.0
_cell_angle_gamma   108.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Br
_chemical_formula_sum   'Mg1 Fe2 Br1'
_cell_volume   82.91
_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  0.0  0.07  0.4  1.0
  Fe  Fe2  1  0.0  0.4  0.2  1.0
  Br  Br3  1  0.0  0.74  0.3  1.0

Mg Fe Fe Br