data_LiTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   128.01
_cell_angle_beta   128.01
_cell_angle_gamma   76.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2P
_chemical_formula_sum   'Li1 Tl2 P1'
_cell_volume   95.27
_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  Tl2  1  0.0  0.0  0.24  1.0
  Tl  Tl3  1  0.0  0.37  0.12  1.0
  P  P1  1  0.37  0.0  0.12  1.0

data_LiTl2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.41
_cell_angle_alpha   115.99
_cell_angle_beta   115.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2P
_chemical_formula_sum   'Li1 Tl2 P1'
_cell_volume   95.27
_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  0.25  0.37  0.25  1.0
  Tl  Tl2  1  0.76  0.0  0.76  1.0
  P  P3  1  0.88  0.0  0.25  1.0

Li Tl Tl P
Li Tl Tl P 0 1 o o o 0 2 o o o 0 3 o o o 