data_[Tl3Sb1As2]
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 [P1]
_cell_length_a [5.6148]
_cell_length_b [5.7320]
_cell_length_c [19.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [111.7310]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3SbAs2]
_chemical_formula_sum '[Tl3 Sb1 As2]'
_cell_volume [592.6818]
_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  0.0873  0.2958  0.3863  1
  Tl  Tl1  1  0.5838  0.7731  0.6296  1
  Tl  Tl2  1  0.5844  0.2926  0.5201  1
  Sb  Sb3  1  0.5827  0.8006  0.4300  1
  As  As4  1  0.1792  0.6333  0.5169  1
  As  As5  1  0.9862  0.9623  0.5171  1
]