data_BaCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.03
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   58.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPt2
_chemical_formula_sum   'Ba1 Cu1 Pt2'
_cell_volume   95.85
_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  0.72  0.0  0.76  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.2  0.0  0.19  1.0
  Pt  Pt3  1  0.25  0.0  0.32  1.0

data_BaCuPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.51
_cell_length_c   6.03
_cell_angle_alpha   110.6
_cell_angle_beta   90.0
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPt2
_chemical_formula_sum   'Ba1 Cu1 Pt2'
_cell_volume   95.85
_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  0.28  0.24  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.75  0.68  1.0
  Pt  Pt3  1  0.0  0.8  0.81  1.0

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