data_Na2ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.67
_cell_length_c   3.99
_cell_angle_alpha   72.92
_cell_angle_beta   72.31
_cell_angle_gamma   34.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScAs
_chemical_formula_sum   'Na2 Sc1 As1'
_cell_volume   96.51
_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  Na1  1  0.0  0.42  0.03  1.0
  Na  Na2  1  0.8  0.42  0.03  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.8  0.85  0.06  1.0

data_Na2ScAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   6.67
_cell_angle_alpha   107.08
_cell_angle_beta   107.08
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScAs
_chemical_formula_sum   'Na2 Sc1 As1'
_cell_volume   96.51
_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  0.42  0.25  0.22  1.0
  Na  Na1  1  0.42  0.45  0.42  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.85  0.7  0.65  1.0

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