data_[Ba4Tl2As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7189]
_cell_length_b [11.7408]
_cell_length_c [20.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [91.3644]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2TlAs2]
_chemical_formula_sum '[Ba4 Tl2 As4]'
_cell_volume [1160.0556]
_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
[
  Ba  Ba0  1  0.1009  0.0376  0.3723  1
  Ba  Ba1  1  0.5850  0.8159  0.5248  1
  Ba  Ba2  1  0.5941  0.4951  0.3994  1
  Ba  Ba3  1  0.6091  0.1972  0.5201  1
  Tl  Tl4  1  0.0981  0.0032  0.6561  1
  Tl  Tl5  1  0.6483  0.5155  0.5910  1
  As  As6  1  0.0692  0.6158  0.4951  1
  As  As7  1  0.0766  0.3038  0.4090  1
  As  As8  1  0.0963  0.0004  0.5193  1
  As  As9  1  0.1452  0.4077  0.5129  1
]