data_NbGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   141.06
_cell_angle_beta   141.06
_cell_angle_gamma   56.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaBr2
_chemical_formula_sum   'Nb1 Ga1 Br2'
_cell_volume   96.84
_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  Nb3  1  0.09  0.0  0.77  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.53  1.0
  Br  Br1  1  0.0  0.09  0.77  1.0

data_NbGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   6.28
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaBr2
_chemical_formula_sum   'Nb1 Ga1 Br2'
_cell_volume   96.84
_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  Nb0  1  0.77  0.68  0.68  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.53  0.53  0.53  1.0
  Br  Br3  1  0.68  0.77  0.68  1.0

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