data_CaGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaBr2
_chemical_formula_sum   'Ca1 Ga1 Br2'
_cell_volume   105.96
_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  Ca2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.52  0.0  0.0  1.0
  Br  Br0  1  0.76  0.21  0.1  1.0
  Br  Br1  1  0.76  0.79  0.1  1.0

data_CaGaBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.2
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaGaBr2
_chemical_formula_sum   'Ca1 Ga1 Br2'
_cell_volume   105.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.52  1.0
  Br  Br2  2  0.1  0.21  0.76  1.0

Ca Ga Br Br