data_CuBPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.09
_cell_angle_alpha   115.91
_cell_angle_beta   115.91
_cell_angle_gamma   37.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBPt2
_chemical_formula_sum   'Cu1 B1 Pt2'
_cell_volume   53.16
_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
  Cu  Cu1  1  0.05  0.0  0.83  1.0
  B  B0  1  0.55  0.0  0.84  1.0
  Pt  Pt2  1  0.05  0.0  0.29  1.0
  Pt  Pt3  1  0.2  0.0  0.34  1.0

data_CuBPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.38
_cell_length_c   5.06
_cell_angle_alpha   64.77
_cell_angle_beta   73.72
_cell_angle_gamma   71.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBPt2
_chemical_formula_sum   'Cu1 B1 Pt2'
_cell_volume   53.16
_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
  Cu  Cu0  1  0.0  0.22  0.83  1.0
  B  B1  1  0.0  0.71  0.84  1.0
  Pt  Pt2  1  0.0  0.77  0.29  1.0
  Pt  Pt3  1  0.0  0.87  0.34  1.0

Cu B Pt Pt
Cu B Pt Pt 0 1 - o o 0 1 o o o 0 3 o o + 0 2 o o + 1 3 o o o 1 2 o o o 1 2 + o + 2 3 o o o 