data_ScNb2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.54
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Cu
_chemical_formula_sum   'Sc1 Nb2 Cu1'
_cell_volume   70.57
_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  1.0  0.0  0.75  1.0
  Nb  Nb1  1  0.79  0.0  0.04  1.0
  Nb  Nb2  1  0.99  0.27  0.28  1.0
  Cu  Cu0  1  0.04  0.27  0.11  1.0

data_ScNb2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.54
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Cu
_chemical_formula_sum   'Sc1 Nb2 Cu1'
_cell_volume   70.57
_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  1.0  0.0  0.75  1.0
  Nb  Nb1  1  0.79  0.0  0.04  1.0
  Nb  Nb2  1  0.99  0.27  0.28  1.0
  Cu  Cu3  1  0.04  0.27  0.11  1.0

Sc Nb Nb Cu