data_[Te4As4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8972]
_cell_length_b [8.2455]
_cell_length_c [7.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAsI]
_chemical_formula_sum '[Te4 As4 I4]'
_cell_volume [437.1987]
_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
[
  Te  Te0  4  0.2295  0.6364  0.0179  1
  As  As1  4  0.0184  0.6318  0.2330  1
  I  I2  4  0.2434  0.1242  0.9917  1
]