data_[Al4Tl2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6502]
_cell_length_b [3.6681]
_cell_length_c [13.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Al2TlAs]
_chemical_formula_sum '[Al4 Tl2 As2]'
_cell_volume [181.9235]
_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
[
  Al  Al0  2  0.0000  0.0000  0.9909  1
  Al  Al1  2  0.0000  0.5000  0.1718  1
  Tl  Tl2  2  0.0000  0.5000  0.8048  1
  As  As3  2  0.0000  0.0000  0.5325  1
]