data_Tl2CrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.31
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAg
_chemical_formula_sum   'Tl2 Cr1 Ag1'
_cell_volume   81.96
_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
  Tl  Tl2  1  0.57  0.16  0.76  1.0
  Tl  Tl3  1  0.0  0.0  0.71  1.0
  Cr  Cr1  1  0.0  0.0  0.63  1.0
  Ag  Ag0  1  0.57  0.16  0.04  1.0

data_Tl2CrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.31
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAg
_chemical_formula_sum   'Tl2 Cr1 Ag1'
_cell_volume   81.96
_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
  Tl  Tl0  1  0.0  0.0  0.71  1.0
  Tl  Tl1  1  0.57  0.16  0.76  1.0
  Cr  Cr2  1  0.0  0.0  0.63  1.0
  Ag  Ag3  1  0.57  0.16  0.04  1.0

Tl Tl Cr Ag
Tl Tl Cr Ag 0 1 o o o 0 1 + o o 0 2 + o o 0 3 o o + 1 2 o o o 