data_LiTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlAs2
_chemical_formula_sum   'Li1 Tl1 As2'
_cell_volume   86.88
_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  Li2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.91  0.0  0.0  1.0
  As  As0  1  0.45  0.66  0.6  1.0
  As  As1  1  0.45  0.34  0.6  1.0

data_LiTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   116.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlAs2
_chemical_formula_sum   'Li1 Tl1 As2'
_cell_volume   86.88
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.91  0.0  1.0
  As  As2  1  0.6  0.45  0.34  1.0
  As  As3  1  0.6  0.45  0.66  1.0

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