data_TiCuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.57
_cell_length_c   2.67
_cell_angle_alpha   81.75
_cell_angle_beta   75.13
_cell_angle_gamma   23.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuRe
_chemical_formula_sum   'Ti1 Cu1 Re1'
_cell_volume   43.52
_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  0.59  0.15  0.24  1.0
  Cu  Cu0  1  0.59  0.15  0.01  1.0
  Re  Re1  1  0.59  0.15  0.5  1.0

data_TiCuRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.18
_cell_length_b   12.76
_cell_length_c   2.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuRe
_chemical_formula_sum   'Ti2 Cu2 Re2'
_cell_volume   87.04
_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  0.15  0.0  0.17  1.0
  Cu  Cu1  2  0.15  0.0  0.4  1.0
  Re  Re2  2  0.15  0.0  0.91  1.0

Ti Cu Re