data_Mg2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   21.5
_cell_angle_beta   21.5
_cell_angle_gamma   21.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrBr
_chemical_formula_sum   'Mg2 Cr1 Br1'
_cell_volume   77.58
_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  0.0  0.0  0.44  1.0
  Mg  Mg3  1  0.0  0.0  0.06  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.75  1.0

data_Mg2CrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   3.25
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   102.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2CrBr
_chemical_formula_sum   'Mg4 Cr2 Br2'
_cell_volume   155.15
_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  0.0  0.0  0.94  1.0
  Mg  Mg1  2  0.0  0.0  0.56  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.25  1.0

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