data_Zr2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   134.52
_cell_angle_beta   129.0
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlNi
_chemical_formula_sum   'Zr2 Tl1 Ni1'
_cell_volume   78.71
_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  Zr2  1  0.03  0.0  0.04  1.0
  Zr  Zr3  1  0.0  0.26  0.25  1.0
  Tl  Tl1  1  0.0  0.0  0.28  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Zr2TlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.52
_cell_length_c   5.25
_cell_angle_alpha   115.5
_cell_angle_beta   112.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlNi
_chemical_formula_sum   'Zr2 Tl1 Ni1'
_cell_volume   78.71
_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  0.0  0.04  0.01  1.0
  Zr  Zr1  1  0.74  0.98  0.98  1.0
  Tl  Tl2  1  0.0  0.28  0.28  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Zr Zr Tl Ni
Zr Zr Tl Ni 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 