data_Sc2NbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.86
_cell_angle_alpha   106.76
_cell_angle_beta   106.76
_cell_angle_gamma   36.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbAs
_chemical_formula_sum   'Sc2 Nb1 As1'
_cell_volume   79.25
_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  0.68  0.0  0.52  1.0
  Sc  Sc3  1  0.47  0.0  0.35  1.0
  Nb  Nb1  1  0.17  0.0  0.41  1.0
  As  As0  1  0.53  0.0  0.3  1.0

data_Sc2NbAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.86
_cell_length_c   5.37
_cell_angle_alpha   106.76
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbAs
_chemical_formula_sum   'Sc2 Nb1 As1'
_cell_volume   79.25
_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  0.35  0.47  1.0
  Sc  Sc1  1  0.0  0.52  0.68  1.0
  Nb  Nb2  1  0.0  0.41  0.17  1.0
  As  As3  1  0.0  0.3  0.53  1.0

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