data_BaScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   120.87
_cell_angle_beta   120.87
_cell_angle_gamma   88.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTa2
_chemical_formula_sum   'Ba1 Sc1 Ta2'
_cell_volume   93.09
_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  0.52  0.83  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.52  0.0  0.83  1.0
  Ta  Ta3  1  0.0  0.0  0.66  1.0

data_BaScTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.11
_cell_angle_alpha   119.56
_cell_angle_beta   119.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTa2
_chemical_formula_sum   'Ba1 Sc1 Ta2'
_cell_volume   93.09
_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  0.31  0.83  0.31  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.66  0.66  0.66  1.0
  Ta  Ta3  1  0.83  0.31  0.31  1.0

Ba Sc Ta Ta
Ba Sc Ta Ta 0 1 o + + 0 3 o o o 1 2 - o - 1 3 o o - 2 3 o o o 