data_[Ti4As8]
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 [C2/m]
_cell_length_a [9.1561]
_cell_length_b [3.5164]
_cell_length_c [7.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiAs2]
_chemical_formula_sum '[Ti4 As8]'
_cell_volume [210.8505]
_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  4  0.1722  0.5000  0.1747  1.0
  As  As1  4  0.0518  0.0000  0.8538  1.0
  As  As2  4  0.1509  0.5000  0.5395  1.0
]