data_[Tl6As4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.9609]
_cell_length_b [4.8162]
_cell_length_c [16.4403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tl3As2Cl3]
_chemical_formula_sum '[Tl6 As4 Cl6]'
_cell_volume [1659.6582]
_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
[
  Tl  Tl0  4  0.3645  0.0000  0.0351  1
  Tl  Tl1  2  0.5000  0.0000  0.3729  1
  As  As2  4  0.4492  0.0000  0.6800  1
  Cl  Cl3  4  0.3578  0.0000  0.4337  1
  Cl  Cl4  2  0.5000  0.0000  0.9839  1
]