data_[Tl12Sb4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4987]
_cell_length_b [5.5777]
_cell_length_c [11.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl6Sb2As]
_chemical_formula_sum '[Tl12 Sb4 As2]'
_cell_volume [564.8533]
_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  0.0948  0.5000  0.7625  1
  Tl  Tl1  4  0.1921  0.5000  0.0840  1
  Tl  Tl2  4  0.2044  0.0000  0.5884  1
  Sb  Sb3  4  0.0838  0.0000  0.2788  1
  As  As4  2  0.0000  0.0000  0.0000  1
]