data_CaGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   4.42
_cell_angle_alpha   93.53
_cell_angle_beta   93.53
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Br
_chemical_formula_sum   'Ca1 Ga2 Br1'
_cell_volume   103.81
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.47  0.0  0.01  1.0
  Ga  Ga3  1  0.07  0.0  0.4  1.0
  Br  Br0  1  0.27  0.0  0.21  1.0

data_CaGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.42
_cell_length_c   6.67
_cell_angle_alpha   93.53
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Br
_chemical_formula_sum   'Ca1 Ga2 Br1'
_cell_volume   103.81
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.01  0.47  1.0
  Ga  Ga2  1  0.0  0.4  0.07  1.0
  Br  Br3  1  0.0  0.21  0.27  1.0

Ca Ga Ga Br