data_BaGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   7.49
_cell_angle_alpha   145.92
_cell_angle_beta   143.31
_cell_angle_gamma   50.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaBr2
_chemical_formula_sum   'Ba1 Ga1 Br2'
_cell_volume   139.81
_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
  Ba  Ba0  1  0.0  0.36  0.88  1.0
  Ga  Ga3  1  0.0  0.0  0.88  1.0
  Br  Br1  1  0.0  0.0  0.15  1.0
  Br  Br2  1  0.19  0.0  0.13  1.0

data_BaGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.71
_cell_length_c   7.49
_cell_angle_alpha   108.34
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaBr2
_chemical_formula_sum   'Ba1 Ga1 Br2'
_cell_volume   139.81
_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
  Ba  Ba0  1  0.12  0.47  0.47  1.0
  Ga  Ga1  1  0.12  0.12  0.12  1.0
  Br  Br2  1  0.06  0.87  0.06  1.0
  Br  Br3  1  0.85  0.85  0.85  1.0

Ba Ga Br Br
Ba Ga Br Br 0 1 o o o 1 3 o o + 2 3 o o o 