data_[Ti4As6]
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 [P2_1/m]
_cell_length_a [6.0264]
_cell_length_b [3.4632]
_cell_length_c [9.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2As3]
_chemical_formula_sum '[Ti4 As6]'
_cell_volume [195.2351]
_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  2  0.1032  0.2500  0.6505  1
  Ti  Ti1  2  0.2510  0.2500  0.9965  1
  As  As2  2  0.0109  0.2500  0.1808  1
  As  As3  2  0.2991  0.7500  0.5262  1
  As  As4  2  0.4855  0.7500  0.1697  1
]