data_BaNb2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.0
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Ga
_chemical_formula_sum   'Ba1 Nb2 Ga1'
_cell_volume   97.21
_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  0.78  0.0  0.52  1.0
  Nb  Nb2  1  1.0  0.0  0.12  1.0
  Nb  Nb3  1  0.01  0.0  0.92  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaNb2Ga
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   4.0
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaNb2Ga
_chemical_formula_sum   'Ba1 Nb2 Ga1'
_cell_volume   97.21
_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
  Ba  Ba0  1  0.78  0.0  0.52  1.0
  Nb  Nb1  1  0.01  0.0  0.92  1.0
  Nb  Nb2  1  1.0  0.0  0.12  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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