data_ZrCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   127.52
_cell_angle_beta   123.56
_cell_angle_gamma   80.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Ag
_chemical_formula_sum   'Zr1 Cu2 Ag1'
_cell_volume   64.01
_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
  Cu  Cu1  1  0.06  0.0  0.78  1.0
  Cu  Cu2  1  0.0  0.2  0.76  1.0
  Ag  Ag0  1  0.0  0.0  0.54  1.0

data_ZrCu2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.4
_cell_length_c   4.65
_cell_angle_alpha   118.22
_cell_angle_beta   116.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Ag
_chemical_formula_sum   'Zr1 Cu2 Ag1'
_cell_volume   64.01
_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
  Cu  Cu1  1  0.0  0.78  0.72  1.0
  Cu  Cu2  1  0.8  0.57  0.57  1.0
  Ag  Ag3  1  0.0  0.54  0.54  1.0

Zr Cu Cu Ag
Zr Cu Cu Ag 0 1 o o - 1 3 o o o 1 2 o o o 2 3 o o o 