data_MgCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Br
_chemical_formula_sum   'Mg1 Cr2 Br1'
_cell_volume   82.15
_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
  Cr  Cr1  1  0.48  0.85  0.61  1.0
  Cr  Cr2  1  0.48  0.15  0.61  1.0
  Br  Br0  1  0.96  0.0  0.0  1.0

data_MgCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   110.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Br
_chemical_formula_sum   'Mg1 Cr2 Br1'
_cell_volume   82.15
_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
  Cr  Cr1  1  0.61  0.48  0.15  1.0
  Cr  Cr2  1  0.61  0.48  0.85  1.0
  Br  Br3  1  0.0  0.96  0.0  1.0

Mg Cr Cr Br