data_TiTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   141.73
_cell_angle_beta   141.73
_cell_angle_gamma   55.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlP2
_chemical_formula_sum   'Ti1 Tl1 P2'
_cell_volume   73.35
_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
  Ti  Ti2  1  0.0  0.0  0.12  1.0
  Tl  Tl3  1  0.0  0.89  0.56  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.89  0.0  0.56  1.0

data_TiTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.77
_cell_angle_alpha   109.14
_cell_angle_beta   109.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlP2
_chemical_formula_sum   'Ti1 Tl1 P2'
_cell_volume   73.35
_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
  Ti  Ti0  1  0.88  0.0  0.88  1.0
  Tl  Tl1  1  0.33  0.89  0.33  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.44  0.0  0.33  1.0

Ti Tl P P
Ti Tl P P 0 2 o o o 1 3 - + o 