data_LiTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   132.22
_cell_angle_beta   132.22
_cell_angle_gamma   69.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlP2
_chemical_formula_sum   'Li1 Tl1 P2'
_cell_volume   75.26
_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  Tl3  1  0.0  0.1  0.13  1.0
  P  P1  1  0.1  0.0  0.13  1.0
  P  P2  1  0.0  0.0  0.26  1.0

data_LiTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   5.19
_cell_angle_alpha   113.89
_cell_angle_beta   113.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlP2
_chemical_formula_sum   'Li1 Tl1 P2'
_cell_volume   75.26
_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  0.03  0.13  0.03  1.0
  P  P2  1  0.13  0.03  0.03  1.0
  P  P3  1  0.26  0.26  0.26  1.0

Li Tl P P