data_CrGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   131.49
_cell_angle_beta   131.49
_cell_angle_gamma   71.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2Br
_chemical_formula_sum   'Cr1 Ga2 Br1'
_cell_volume   84.31
_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  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.2  0.0  0.18  1.0
  Ga  Ga3  1  0.0  0.0  0.36  1.0
  Br  Br0  1  0.0  0.2  0.18  1.0

data_CrGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.35
_cell_angle_alpha   114.26
_cell_angle_beta   114.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2Br
_chemical_formula_sum   'Cr1 Ga2 Br1'
_cell_volume   84.31
_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  0.64  0.0  0.64  1.0
  Ga  Ga2  1  0.82  0.0  0.02  1.0
  Br  Br3  1  0.02  0.2  0.02  1.0

Cr Ga Ga Br