data_BaGePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGePt2
_chemical_formula_sum   'Ba1 Ge1 Pt2'
_cell_volume   78.26
_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  0.99  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.06  0.0  0.86  1.0
  Pt  Pt3  1  0.06  0.0  0.11  1.0

data_BaGePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGePt2
_chemical_formula_sum   'Ba1 Ge1 Pt2'
_cell_volume   78.26
_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  0.99  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.06  0.0  0.11  1.0
  Pt  Pt3  1  0.06  0.0  0.86  1.0

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