data_Nb2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GaBr
_chemical_formula_sum   'Nb2 Ga1 Br1'
_cell_volume   76.79
_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
  Nb  Nb2  1  0.51  0.11  0.5  1.0
  Nb  Nb3  1  0.51  0.89  0.5  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.02  0.0  0.0  1.0

data_Nb2GaBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.19
_cell_length_b   3.01
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   108.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2GaBr
_chemical_formula_sum   'Nb2 Ga1 Br1'
_cell_volume   76.79
_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
  Nb  Nb0  1  0.51  0.5  0.11  1.0
  Nb  Nb1  1  0.51  0.5  0.89  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.02  0.0  0.0  1.0

Nb Nb Ga Br
Nb Nb Ga Br 0 1 o - o 2 3 o o o 