data_TiTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2P
_chemical_formula_sum   'Ti1 Tl2 P1'
_cell_volume   86.91
_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  Ti1  1  0.0  0.0  0.5  1.0
  Tl  Tl2  1  0.85  0.0  0.78  1.0
  Tl  Tl3  1  0.85  0.0  0.21  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_TiTl2P
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   8.99
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiTl2P
_chemical_formula_sum   'Ti1 Tl2 P1'
_cell_volume   86.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.5  0.0  1.0
  Tl  Tl1  2  0.85  0.21  0.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0

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