data_ScTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   138.83
_cell_angle_beta   134.36
_cell_angle_gamma   63.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2As
_chemical_formula_sum   'Sc1 Ti2 As1'
_cell_volume   69.89
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.06  0.16  1.0
  Ti  Ti3  1  0.87  0.0  0.37  1.0
  As  As0  1  0.0  0.0  0.53  1.0

data_ScTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.13
_cell_length_c   5.32
_cell_angle_alpha   112.82
_cell_angle_beta   110.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2As
_chemical_formula_sum   'Sc1 Ti2 As1'
_cell_volume   69.89
_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  0.37  0.5  1.0
  Ti  Ti2  1  0.94  0.1  0.1  1.0
  As  As3  1  0.0  0.53  0.53  1.0

Sc Ti Ti As