data_[Ti8Si2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9511]
_cell_length_b [6.0276]
_cell_length_c [6.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4SiAs]
_chemical_formula_sum '[Ti8 Si2 As2]'
_cell_volume [216.4241]
_cell_formula_units_Z [2]
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
[
  Ti  Ti0  4  0.1490  0.6406  0.1532  1
  Ti  Ti1  4  0.3716  0.1418  0.1315  1
  Si  Si2  2  0.5000  0.0000  0.5000  1
  As  As3  2  0.0000  0.0000  0.0000  1
]