data_[Ti6As4]
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 [6.7023]
_cell_length_b [3.4350]
_cell_length_c [7.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3As2]
_chemical_formula_sum '[Ti6 As4]'
_cell_volume [165.2451]
_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  0.1574  0.2500  0.1380  1
  Ti  Ti1  2  0.2230  0.7500  0.5271  1
  Ti  Ti2  2  0.3522  0.7500  0.9091  1
  As  As3  2  0.0845  0.2500  0.7538  1
  As  As4  2  0.4621  0.7500  0.2782  1
]