data_Cu2RePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   130.12
_cell_angle_beta   130.12
_cell_angle_gamma   73.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2RePt
_chemical_formula_sum   'Cu2 Re1 Pt1'
_cell_volume   55.05
_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  0.93  0.0  0.84  1.0
  Cu  Cu1  1  0.0  0.93  0.84  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.0  0.68  1.0

data_Cu2RePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   126.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2RePt
_chemical_formula_sum   'Cu4 Re2 Pt2'
_cell_volume   110.1
_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
  Cu  Cu0  4  0.13  0.03  0.09  1.0
  Re  Re1  2  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.32  0.0  0.32  1.0

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