data_ZrTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.2
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ag
_chemical_formula_sum   'Zr1 Tl2 Ag1'
_cell_volume   90.88
_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  0.0  1.0
  Tl  Tl1  1  0.59  0.1  0.07  1.0
  Tl  Tl2  1  0.59  0.1  0.74  1.0
  Ag  Ag0  1  0.0  0.0  0.41  1.0

data_ZrTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.2
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ag
_chemical_formula_sum   'Zr1 Tl2 Ag1'
_cell_volume   90.88
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.59  0.1  0.07  1.0
  Tl  Tl2  1  0.59  0.1  0.74  1.0
  Ag  Ag3  1  0.0  0.0  0.41  1.0

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