data_BaScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.59
_cell_length_c   3.19
_cell_angle_alpha   79.52
_cell_angle_beta   79.11
_cell_angle_gamma   21.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTa
_chemical_formula_sum   'Ba1 Sc1 Ta1'
_cell_volume   84.25
_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  0.23  0.28  0.15  1.0
  Sc  Sc1  1  0.23  0.28  0.05  1.0
  Ta  Ta2  1  0.23  0.28  0.39  1.0

data_BaScTa
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.19
_cell_length_b   16.59
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   BaScTa
_chemical_formula_sum   'Ba2 Sc2 Ta2'
_cell_volume   168.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.5  0.43  1.0
  Sc  Sc1  2  0.0  0.5  0.33  1.0
  Ta  Ta2  2  0.0  0.5  0.67  1.0

Ba Sc Ta
Ba Sc Ta 0 1 o o o 0 2 o o o 