data_LiCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   4.45
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuRe2
_chemical_formula_sum   'Li1 Cu1 Re2'
_cell_volume   56.11
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.8  0.0  0.44  1.0
  Re  Re2  1  0.66  0.23  0.19  1.0
  Re  Re3  1  0.94  0.23  0.69  1.0

data_LiCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.45
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuRe2
_chemical_formula_sum   'Li1 Cu1 Re2'
_cell_volume   56.11
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.66  0.23  0.19  1.0
  Cu  Cu2  1  0.8  0.0  0.44  1.0
  Re  Re3  1  0.94  0.23  0.69  1.0

Li Cu Re Re
Li Cu Re Re 0 3 - o - 0 2 - o o 0 2 o o o 1 2 o o o 1 3 o o o 