data_BaTa2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.37
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Pt
_chemical_formula_sum   'Ba1 Ta2 Pt1'
_cell_volume   94.14
_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  0.55  1.0
  Ta  Ta2  1  0.0  0.0  0.53  1.0
  Ta  Ta3  1  0.6  0.69  0.53  1.0
  Pt  Pt1  1  0.6  0.69  0.13  1.0

data_BaTa2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.37
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Pt
_chemical_formula_sum   'Ba1 Ta2 Pt1'
_cell_volume   94.14
_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  0.55  1.0
  Ta  Ta1  1  0.0  0.0  0.53  1.0
  Ta  Ta2  1  0.6  0.69  0.53  1.0
  Pt  Pt3  1  0.6  0.69  0.13  1.0

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