data_Zr2AlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   147.75
_cell_angle_beta   128.33
_cell_angle_gamma   62.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlAg
_chemical_formula_sum   'Zr2 Al1 Ag1'
_cell_volume   79.7
_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  0.0  0.52  0.86  1.0
  Zr  Zr3  1  0.0  0.0  0.54  1.0
  Al  Al1  1  0.0  0.0  0.23  1.0
  Ag  Ag0  1  0.0  0.52  0.19  1.0

data_Zr2AlAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.03
_cell_length_c   5.77
_cell_angle_alpha   115.84
_cell_angle_beta   106.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlAg
_chemical_formula_sum   'Zr2 Al1 Ag1'
_cell_volume   79.7
_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  0.54  0.54  1.0
  Zr  Zr1  1  0.48  0.35  0.35  1.0
  Al  Al2  1  0.0  0.23  0.23  1.0
  Ag  Ag3  1  0.48  0.67  0.67  1.0

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