data_[Ti4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [5.2358]
_cell_length_b [19.6175]
_cell_length_c [5.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [TiAs]
_chemical_formula_sum '[Ti4 As4]'
_cell_volume [515.8097]
_cell_formula_units_Z [4]
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  2  0.0000  0.3998  0.7500  1
  Ti  Ti1  2  0.2609  0.5000  0.5000  1
  As  As2  2  0.0000  0.3823  0.2500  1
  As  As3  2  0.2478  0.5000  0.0000  1
]