data_La2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.67
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2GaBr
_chemical_formula_sum   'La2 Ga1 Br1'
_cell_volume   107.79
_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
  La  La2  1  0.78  0.84  0.9  1.0
  La  La3  1  0.42  0.84  0.31  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.81  0.0  0.1  1.0

data_La2GaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.67
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2GaBr
_chemical_formula_sum   'La2 Ga1 Br1'
_cell_volume   107.79
_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
  La  La0  1  0.42  0.84  0.31  1.0
  La  La1  1  0.78  0.84  0.9  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.81  0.0  0.1  1.0

La La Ga Br
La La Ga Br 0 2 + + + 1 3 - + o 1 3 o + o 2 3 - o o 