data_Ba5Ta3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Ta3
_chemical_formula_sum   'Ba5 Ta3'
_cell_volume   341.99
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.02  0.08  0.0  1.0
  Ba  Ba2  1  0.02  0.92  0.0  1.0
  Ba  Ba3  1  0.06  0.0  0.3  1.0
  Ba  Ba4  1  0.01  0.0  0.3  1.0
  Ta  Ta5  1  0.03  0.0  0.0  1.0
  Ta  Ta6  1  0.03  0.62  0.3  1.0
  Ta  Ta7  1  0.03  0.38  0.3  1.0

data_Ba5Ta3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.59
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba5Ta3
_chemical_formula_sum   'Ba5 Ta3'
_cell_volume   342.07
_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  2  -0.0  0.08  0.02  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.3  0.0  0.01  1.0
  Ba  Ba3  1  0.3  0.0  0.06  1.0
  Ta  Ta4  2  0.3  0.38  0.03  1.0
  Ta  Ta5  1  -0.0  0.0  0.03  1.0

Ba Ba Ba Ba Ba Ta Ta Ta
Ba Ba Ba Ba Ba Ta Ta Ta 0 5 o o o 0 1 o o o 0 2 o - o 1 5 o o o 2 5 o + o 3 4 o o o 6 7 o o o 