data_ScNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2As
_chemical_formula_sum   'Sc1 Nb2 As1'
_cell_volume   71.37
_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
  Nb  Nb1  1  0.42  0.2  0.74  1.0
  Nb  Nb2  1  0.42  0.8  0.74  1.0
  As  As0  1  0.84  0.0  0.0  1.0

data_ScNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2As
_chemical_formula_sum   'Sc1 Nb2 As1'
_cell_volume   71.37
_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  0.0  1.0
  Nb  Nb1  1  0.74  0.42  0.2  1.0
  Nb  Nb2  1  0.74  0.42  0.8  1.0
  As  As3  1  0.0  0.84  0.0  1.0

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