data_HfTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   141.84
_cell_angle_beta   141.84
_cell_angle_gamma   55.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2P
_chemical_formula_sum   'Hf1 Tl2 P1'
_cell_volume   90.44
_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
  Hf  Hf0  1  0.0  0.0  0.5  1.0
  Tl  Tl2  1  0.03  0.0  0.75  1.0
  Tl  Tl3  1  0.0  0.03  0.75  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_HfTl2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   117.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTl2P
_chemical_formula_sum   'Hf2 Tl4 P2'
_cell_volume   180.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  2  0.0  0.5  0.5  1.0
  Tl  Tl1  4  0.24  0.49  0.72  1.0
  P  P2  2  0.0  0.0  0.0  1.0

Hf Tl Tl P
Hf Tl Tl P 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o + 2 3 o o + 