data_[Te4As4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6148]
_cell_length_b [5.8612]
_cell_length_c [15.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAsCl2]
_chemical_formula_sum '[Te4 As4 Cl8]'
_cell_volume [658.3448]
_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  0.4481  0.0323  0.2605  1.0
  As  As1  4  0.2931  0.0210  0.5894  1.0
  Cl  Cl2  4  0.0534  0.6249  0.1285  1.0
  Cl  Cl3  4  0.3530  0.7263  0.5099  1.0
]