data_[Tl6B4As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.5947]
_cell_length_b [7.2731]
_cell_length_c [21.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3B2As3]
_chemical_formula_sum '[Tl6 B4 As6]'
_cell_volume [1013.1892]
_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  0.3119  0.2760  0.4153  1
  Tl  Tl1  2  0.1075  0.0000  0.3113  1
  B  B2  4  0.1803  0.3852  0.6012  1
  As  As3  4  0.4750  0.3124  0.5715  1
  As  As4  2  0.0144  0.5000  0.5127  1
]