data_CrGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   146.54
_cell_angle_beta   146.54
_cell_angle_gamma   48.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaBr2
_chemical_formula_sum   'Cr1 Ga1 Br2'
_cell_volume   109.28
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.05  0.0  0.25  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0
  Br  Br1  1  0.0  0.05  0.25  1.0

data_CrGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.12
_cell_angle_alpha   106.73
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaBr2
_chemical_formula_sum   'Cr1 Ga1 Br2'
_cell_volume   109.28
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.25  0.2  0.2  1.0
  Br  Br2  1  0.2  0.25  0.2  1.0
  Br  Br3  1  0.5  0.5  0.5  1.0

Cr Ga Br Br