data_[Ta3As4I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5520]
_cell_length_b [9.9907]
_cell_length_c [19.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta3As4I3]
_chemical_formula_sum '[Ta3 As4 I3]'
_cell_volume [674.8546]
_cell_formula_units_Z [1]
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
[
  Ta  Ta0  2  0.4819  0.2207  0.4896  1
  Ta  Ta1  1  0.9647  0.5000  0.4912  1
  As  As2  2  0.9846  0.2856  0.5851  1
  As  As3  1  0.4556  0.5000  0.5924  1
  As  As4  1  0.4654  0.0000  0.4179  1
  I  I5  2  0.9785  0.3121  0.3811  1
  I  I6  1  0.4867  0.0000  0.5871  1
]