data_BaSrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   41.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrPt2
_chemical_formula_sum   'Ba1 Sr1 Pt2'
_cell_volume   115.72
_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  0.3  0.0  0.66  1.0
  Sr  Sr3  1  0.0  0.0  0.88  1.0
  Pt  Pt1  1  0.3  0.0  0.89  1.0
  Pt  Pt2  1  0.0  0.0  0.29  1.0

data_BaSrPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.6
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   110.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrPt2
_chemical_formula_sum   'Ba1 Sr1 Pt2'
_cell_volume   115.72
_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  0.34  0.3  0.34  1.0
  Sr  Sr1  1  0.12  0.0  0.12  1.0
  Pt  Pt2  1  0.11  0.3  0.11  1.0
  Pt  Pt3  1  0.71  0.0  0.71  1.0

Ba Sr Pt Pt
Ba Sr Pt Pt 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 