data_ZrTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   154.64
_cell_angle_beta   152.56
_cell_angle_gamma   37.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2P
_chemical_formula_sum   'Zr1 Tl2 P1'
_cell_volume   101.28
_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
  Zr  Zr3  1  0.0  0.0  0.58  1.0
  Tl  Tl1  1  0.0  0.9  0.7  1.0
  Tl  Tl2  1  0.76  0.0  0.88  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_ZrTl2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.8
_cell_length_c   8.01
_cell_angle_alpha   103.72
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2P
_chemical_formula_sum   'Zr1 Tl2 P1'
_cell_volume   101.28
_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
  Zr  Zr0  1  0.42  0.42  0.42  1.0
  Tl  Tl1  1  0.3  0.2  0.2  1.0
  Tl  Tl2  1  0.88  0.12  0.88  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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