data_[Ta3As2I2]
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 [Pmm2]
_cell_length_a [3.7229]
_cell_length_b [5.7584]
_cell_length_c [21.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ta3(AsI)2]
_chemical_formula_sum '[Ta3 As2 I2]'
_cell_volume [458.9690]
_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  0.5000  0.2450  0.5235  1
  Ta  Ta1  1  0.0000  0.5000  0.4430  1
  As  As2  1  0.0000  0.0000  0.4573  1
  As  As3  1  0.0000  0.5000  0.5728  1
  I  I4  1  0.5000  0.0000  0.6396  1
  I  I5  1  0.5000  0.5000  0.3403  1
]