data_BaPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   142.15
_cell_angle_beta   126.4
_cell_angle_gamma   67.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt3
_chemical_formula_sum   'Ba1 Pt3'
_cell_volume   88.56
_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  0.0  1.0
  Pt  Pt1  1  0.0  0.56  0.96  1.0
  Pt  Pt2  1  0.0  0.0  0.71  1.0
  Pt  Pt3  1  0.84  0.0  0.75  1.0

data_BaPt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.11
_cell_length_c   5.67
_cell_angle_alpha   116.8
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt3
_chemical_formula_sum   'Ba1 Pt3'
_cell_volume   88.56
_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  0.0  1.0
  Pt  Pt1  1  0.04  0.6  0.6  1.0
  Pt  Pt2  1  0.08  0.25  0.08  1.0
  Pt  Pt3  1  0.29  0.29  0.29  1.0

Ba Pt Pt Pt