data_[Tl3Si1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2537]
_cell_length_b [5.5470]
_cell_length_c [20.6123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [110.9806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3SiAs3]
_chemical_formula_sum '[Tl3 Si1 As3]'
_cell_volume [560.8657]
_cell_formula_units_Z [1]
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  1  0.0263  0.2771  0.4701  1
  Tl  Tl1  1  0.3146  0.8874  0.3684  1
  Tl  Tl2  1  0.7106  0.0865  0.6407  1
  Si  Si3  1  0.6559  0.6513  0.5070  1
  As  As4  1  0.3593  0.8839  0.5210  1
  As  As5  1  0.6984  0.5674  0.4001  1
  As  As6  1  0.9621  0.6709  0.5927  1
]