data_Zr5Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Ag
_chemical_formula_sum   'Zr5 Ag1'
_cell_volume   148.0
_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  Zr1  1  0.47  0.54  0.48  1.0
  Zr  Zr2  1  0.94  0.7  0.0  1.0
  Zr  Zr3  1  0.53  0.54  0.48  1.0
  Zr  Zr4  1  0.94  0.0  0.48  1.0
  Zr  Zr5  1  0.0  0.39  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Zr5Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Ag
_chemical_formula_sum   'Zr5 Ag1'
_cell_volume   148.0
_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  0.39  1.0
  Zr  Zr1  1  -0.0  0.94  0.7  1.0
  Zr  Zr2  1  0.48  0.47  0.54  1.0
  Zr  Zr3  1  0.48  0.53  0.54  1.0
  Zr  Zr4  1  0.48  0.94  0.0  1.0
  Ag  Ag5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Ag
Zr Zr Zr Zr Zr Ag 0 2 o o o 0 3 o + o 1 5 + + o 1 3 o + o 1 4 + o o 2 3 o + o 3 5 + o o 3 5 + o + 4 5 o o o 