data_Ga2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   4.14
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2NiBr
_chemical_formula_sum   'Ga2 Ni1 Br1'
_cell_volume   73.62
_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
  Ga  Ga1  1  0.65  0.0  0.69  1.0
  Ga  Ga2  1  0.0  0.07  0.69  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.65  0.07  0.0  1.0

data_Ga2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.14
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2NiBr
_chemical_formula_sum   'Ga2 Ni1 Br1'
_cell_volume   73.62
_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
  Ga  Ga0  1  0.0  0.07  0.69  1.0
  Ga  Ga1  1  0.65  0.0  0.69  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.65  0.07  -0.0  1.0

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