data_CrGaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.04
_cell_length_c   3.2
_cell_angle_alpha   84.13
_cell_angle_beta   70.51
_cell_angle_gamma   25.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaBr
_chemical_formula_sum   'Cr1 Ga1 Br1'
_cell_volume   58.76
_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  Cr1  1  0.52  0.82  0.12  1.0
  Ga  Ga2  1  0.52  0.82  0.26  1.0
  Br  Br0  1  0.52  0.82  0.37  1.0

data_CrGaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.04
_cell_length_b   13.75
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   118.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrGaBr
_chemical_formula_sum   'Cr2 Ga2 Br2'
_cell_volume   117.53
_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
  Cr  Cr0  2  0.05  0.5  0.36  1.0
  Ga  Ga1  2  0.41  0.0  0.22  1.0
  Br  Br2  2  0.3  0.0  0.11  1.0

Cr Ga Br