data_ScCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Re
_chemical_formula_sum   'Sc1 Cu2 Re1'
_cell_volume   59.3
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.94  0.0  0.04  1.0
  Cu  Cu1  1  0.94  0.0  0.71  1.0
  Re  Re2  1  0.0  0.0  0.87  1.0

data_ScCu2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScCu2Re
_chemical_formula_sum   'Sc1 Cu2 Re1'
_cell_volume   59.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.87  1.0
  Cu  Cu2  1  0.94  0.0  0.04  1.0
  Cu  Cu3  1  0.94  0.0  0.71  1.0

Sc Cu Cu Re