data_ScCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.34
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuRe2
_chemical_formula_sum   'Sc1 Cu1 Re2'
_cell_volume   63.14
_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
  Sc  Sc3  1  0.96  0.0  0.74  1.0
  Cu  Cu0  1  0.55  0.17  0.69  1.0
  Re  Re1  1  0.32  0.0  0.2  1.0
  Re  Re2  1  0.04  0.17  0.99  1.0

data_ScCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.34
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuRe2
_chemical_formula_sum   'Sc1 Cu1 Re2'
_cell_volume   63.14
_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
  Sc  Sc0  1  0.96  0.0  0.74  1.0
  Re  Re1  1  0.04  0.17  0.99  1.0
  Re  Re2  1  0.32  0.0  0.2  1.0
  Cu  Cu3  1  0.55  0.17  0.69  1.0

Sc Cu Re Re