data_[Tl6Bi4Te12As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7760]
_cell_length_b [13.4389]
_cell_length_c [8.3519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Bi2Te6As]
_chemical_formula_sum '[Tl6 Bi4 Te12 As2]'
_cell_volume [830.0691]
_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  0.0000  0.1750  0.5000  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  Bi  Bi2  4  0.0000  0.3341  0.0000  1
  Te  Te3  8  0.2265  0.1561  0.2123  1
  Te  Te4  4  0.2390  0.0000  0.7819  1
  As  As5  2  0.0000  0.0000  0.0000  1
]