data_[Te14As10I2]
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 [Cm]
_cell_length_a [14.9938]
_cell_length_b [4.0428]
_cell_length_c [14.4851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Te7As5I]
_chemical_formula_sum '[Te14 As10 I2]'
_cell_volume [833.4378]
_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
[
  Te  Te0  2  0.0259  0.0000  0.8887  1.0
  Te  Te1  2  0.1117  0.5000  0.6719  1.0
  Te  Te2  2  0.1507  0.5000  0.4009  1.0
  Te  Te3  2  0.2437  0.0000  0.2293  1.0
  Te  Te4  2  0.3337  0.0000  0.6231  1.0
  Te  Te5  2  0.4309  0.5000  0.4485  1.0
  Te  Te6  2  0.4629  0.5000  0.1717  1.0
  As  As7  2  0.1255  0.0000  0.5325  1.0
  As  As8  2  0.2759  0.5000  0.1166  1.0
  As  As9  2  0.3008  0.5000  0.7357  1.0
  As  As10  2  0.4584  0.0000  0.3228  1.0
  As  As11  2  0.4826  0.0000  0.9937  1.0
  I  I12  2  0.2920  0.0000  0.9223  1.0
]