data_BaTaPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.72
_cell_angle_alpha   107.57
_cell_angle_beta   107.57
_cell_angle_gamma   59.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPt2
_chemical_formula_sum   'Ba1 Ta1 Pt2'
_cell_volume   108.39
_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  0.09  0.0  0.56  1.0
  Ta  Ta3  1  0.67  0.0  0.72  1.0
  Pt  Pt1  1  0.09  0.0  0.96  1.0
  Pt  Pt2  1  0.24  0.0  0.21  1.0

data_BaTaPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.46
_cell_length_c   6.72
_cell_angle_alpha   107.57
_cell_angle_beta   90.0
_cell_angle_gamma   119.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPt2
_chemical_formula_sum   'Ba1 Ta1 Pt2'
_cell_volume   108.39
_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  0.91  0.44  1.0
  Ta  Ta1  1  0.0  0.33  0.28  1.0
  Pt  Pt2  1  0.0  0.76  0.79  1.0
  Pt  Pt3  1  0.0  0.91  0.04  1.0

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