data_ScCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.76
_cell_angle_alpha   102.63
_cell_angle_beta   102.63
_cell_angle_gamma   33.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Re
_chemical_formula_sum   'Sc1 Cu2 Re1'
_cell_volume   59.18
_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  0.51  0.0  0.54  1.0
  Cu  Cu0  1  0.1  0.0  0.01  1.0
  Cu  Cu1  1  0.54  0.0  0.22  1.0
  Re  Re2  1  0.01  0.0  0.18  1.0

data_ScCu2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.76
_cell_length_c   4.8
_cell_angle_alpha   102.63
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Re
_chemical_formula_sum   'Sc1 Cu2 Re1'
_cell_volume   59.18
_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  0.0  0.54  0.51  1.0
  Cu  Cu1  1  0.0  0.01  0.1  1.0
  Re  Re2  1  0.0  0.18  0.01  1.0
  Cu  Cu3  1  0.0  0.22  0.54  1.0

Sc Cu Cu Re
Sc Cu Cu Re 0 2 o o o 1 3 o o o 