data_Zr2TlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.21
_cell_angle_alpha   113.19
_cell_angle_beta   113.19
_cell_angle_gamma   32.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlAg
_chemical_formula_sum   'Zr2 Tl1 Ag1'
_cell_volume   87.51
_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  0.12  0.0  0.66  1.0
  Zr  Zr3  1  0.12  0.0  0.59  1.0
  Tl  Tl1  1  0.03  0.0  0.3  1.0
  Ag  Ag0  1  0.6  0.0  0.32  1.0

data_Zr2TlAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.21
_cell_length_c   5.87
_cell_angle_alpha   113.19
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlAg
_chemical_formula_sum   'Zr2 Tl1 Ag1'
_cell_volume   87.51
_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  0.59  0.12  1.0
  Zr  Zr1  1  0.0  0.66  0.12  1.0
  Tl  Tl2  1  0.0  0.3  0.03  1.0
  Ag  Ag3  1  0.0  0.32  0.6  1.0

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