data_NaScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.6
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   94.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScCu2
_chemical_formula_sum   'Na1 Sc1 Cu2'
_cell_volume   72.89
_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
  Na  Na2  1  0.17  0.0  0.17  1.0
  Sc  Sc3  1  0.64  0.3  0.26  1.0
  Cu  Cu0  1  0.25  0.0  0.88  1.0
  Cu  Cu1  1  0.64  0.3  0.4  1.0

data_NaScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.6
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   94.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScCu2
_chemical_formula_sum   'Na1 Sc1 Cu2'
_cell_volume   72.89
_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
  Na  Na0  1  0.17  0.0  0.17  1.0
  Sc  Sc1  1  0.64  0.3  0.26  1.0
  Cu  Cu2  1  0.25  0.0  0.88  1.0
  Cu  Cu3  1  0.64  0.3  0.4  1.0

Na Sc Cu Cu
Na Sc Cu Cu 0 2 o o - 1 3 o o o 