data_ScTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.27
_cell_angle_alpha   100.83
_cell_angle_beta   100.83
_cell_angle_gamma   95.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiAs2
_chemical_formula_sum   'Sc1 Ti1 As2'
_cell_volume   72.54
_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  0.0  1.0
  Ti  Ti3  1  0.24  0.0  0.0  1.0
  As  As0  1  0.16  0.21  0.57  1.0
  As  As1  1  0.16  0.79  0.57  1.0

data_ScTiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   95.66
_cell_angle_beta   100.83
_cell_angle_gamma   100.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiAs2
_chemical_formula_sum   'Sc1 Ti1 As2'
_cell_volume   72.54
_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
  Ti  Ti1  1  0.0  0.24  0.0  1.0
  As  As2  1  0.57  0.16  0.79  1.0
  As  As3  1  0.57  0.16  0.21  1.0

Sc Ti As As
Sc Ti As As 0 1 o o o 0 2 o o o 0 2 o o - 1 2 o o o 1 2 o o - 1 3 o - - 2 3 o - o 