data_TiCuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   156.53
_cell_angle_beta   156.53
_cell_angle_gamma   33.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuRe
_chemical_formula_sum   'Ti1 Cu1 Re1'
_cell_volume   43.19
_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
  Ti  Ti2  1  0.0  0.0  0.22  1.0
  Cu  Cu0  1  0.0  0.0  0.4  1.0
  Re  Re1  1  0.0  0.0  0.21  1.0

data_TiCuRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuRe
_chemical_formula_sum   'Ti2 Cu2 Re2'
_cell_volume   86.37
_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
  Ti  Ti0  2  0.22  0.0  0.22  1.0
  Re  Re1  2  0.21  0.0  0.21  1.0
  Cu  Cu2  2  0.4  0.0  0.4  1.0

Ti Cu Re