data_ScNb2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.66
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Zn
_chemical_formula_sum   'Sc1 Nb2 Zn1'
_cell_volume   73.5
_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  Sc2  1  0.0  0.0  0.31  1.0
  Nb  Nb0  1  0.0  0.0  0.5  1.0
  Nb  Nb1  1  0.54  0.83  0.52  1.0
  Zn  Zn3  1  0.54  0.83  0.97  1.0

data_ScNb2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.66
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Zn
_chemical_formula_sum   'Sc1 Nb2 Zn1'
_cell_volume   73.5
_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  0.0  0.31  1.0
  Nb  Nb1  1  0.0  0.0  0.5  1.0
  Nb  Nb2  1  0.54  0.83  0.52  1.0
  Zn  Zn3  1  0.54  0.83  0.97  1.0

Sc Nb Nb Zn
Sc Nb Nb Zn 0 1 o o o 0 3 o - - 0 3 - - - 1 2 o - o 1 2 - - o 1 3 - - o 2 3 o o o 3 3 + o o 