data_[Al3Tl1As4]
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 [Pmm2]
_cell_length_a [3.4026]
_cell_length_b [8.2001]
_cell_length_c [20.5359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al3TlAs4]
_chemical_formula_sum '[Al3 Tl1 As4]'
_cell_volume [572.9832]
_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
[
  Al  Al0  2  0.5000  0.2064  0.5339  1
  Al  Al1  1  0.0000  0.5000  0.4917  1
  Tl  Tl2  1  0.5000  0.0000  0.3505  1
  As  As3  2  0.0000  0.2286  0.4427  1
  As  As4  1  0.5000  0.0000  0.6201  1
  As  As5  1  0.5000  0.5000  0.5845  1
]