data_[Al2Tl2As4]
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 [Pm]
_cell_length_a [5.5401]
_cell_length_b [5.6270]
_cell_length_c [19.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlTlAs2]
_chemical_formula_sum '[Al2 Tl2 As4]'
_cell_volume [611.4164]
_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  1  0.3523  0.0000  0.4892  1
  Al  Al1  1  0.9130  0.5000  0.4385  1
  Tl  Tl2  1  0.3054  0.5000  0.6087  1
  Tl  Tl3  1  0.7022  0.0000  0.3735  1
  As  As4  2  0.7392  0.2495  0.5334  1
  As  As5  1  0.0673  0.0000  0.5892  1
  As  As6  1  0.3588  0.5000  0.4341  1
]