data_BaRePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRePt2
_chemical_formula_sum   'Ba1 Re1 Pt2'
_cell_volume   84.85
_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  0.95  1.0
  Re  Re3  1  0.64  0.64  0.28  1.0
  Pt  Pt1  1  0.64  0.64  0.49  1.0
  Pt  Pt2  1  0.0  0.0  0.06  1.0

data_BaRePt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRePt2
_chemical_formula_sum   'Ba2 Re2 Pt4'
_cell_volume   169.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.95  1.0
  Re  Re1  2  0.14  0.5  0.28  1.0
  Pt  Pt2  2  0.0  0.0  0.06  1.0
  Pt  Pt3  2  0.14  0.5  0.49  1.0

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