data_SrTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   23.92
_cell_angle_beta   23.92
_cell_angle_gamma   23.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2As
_chemical_formula_sum   'Sr1 Ti2 As1'
_cell_volume   101.27
_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
  Sr  Sr1  1  0.0  0.0  0.94  1.0
  Ti  Ti2  1  0.0  0.0  0.57  1.0
  Ti  Ti3  1  0.0  0.0  0.3  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_SrTi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.38
_cell_length_b   3.68
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   103.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTi2As
_chemical_formula_sum   'Sr2 Ti4 As2'
_cell_volume   202.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.0  0.0  0.06  1.0
  Ti  Ti1  2  0.0  0.0  0.43  1.0
  Ti  Ti2  2  0.0  0.0  0.7  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Sr Ti Ti As
Sr Ti Ti As 0 3 o o + 1 2 o o o 2 3 o o o 