data_[Li1Tl2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.1911]
_cell_length_b [4.2843]
_cell_length_c [7.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiTl2As]
_chemical_formula_sum '[Li1 Tl2 As1]'
_cell_volume [104.6436]
_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
[
  Li  Li0  1  0.8679  0.5000  0.3565  1.0
  Tl  Tl1  1  0.3821  0.5000  0.7100  1.0
  Tl  Tl2  1  0.8674  0.0000  0.0384  1.0
  As  As3  1  0.3826  0.0000  0.3951  1.0
]