data_Li2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.72
_cell_angle_alpha   98.7
_cell_angle_beta   98.7
_cell_angle_gamma   35.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlAs
_chemical_formula_sum   'Li2 Tl1 As1'
_cell_volume   78.85
_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  Li1  1  0.39  0.0  0.46  1.0
  Li  Li2  1  0.57  0.0  0.29  1.0
  Tl  Tl3  1  0.88  0.0  0.18  1.0
  As  As0  1  0.14  0.0  0.73  1.0

data_Li2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.72
_cell_length_c   5.42
_cell_angle_alpha   98.7
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlAs
_chemical_formula_sum   'Li2 Tl1 As1'
_cell_volume   78.85
_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  0.0  0.29  0.57  1.0
  Li  Li1  1  0.0  0.46  0.39  1.0
  Tl  Tl2  1  0.0  0.18  0.88  1.0
  As  As3  1  0.0  0.73  0.14  1.0

Li Li Tl As
Li Li Tl As 0 1 o o o 0 3 o o o 1 2 o o o 