data_ZrAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   127.22
_cell_angle_beta   127.22
_cell_angle_gamma   77.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAg3
_chemical_formula_sum   'Zr1 Ag3'
_cell_volume   75.06
_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
  Ag  Ag0  1  0.0  0.21  0.93  1.0
  Ag  Ag1  1  0.0  0.0  0.86  1.0
  Ag  Ag2  1  0.21  0.0  0.93  1.0

data_ZrAg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   128.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAg3
_chemical_formula_sum   'Zr2 Ag6'
_cell_volume   150.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  4  0.4  0.4  0.72  1.0
  Ag  Ag2  2  0.0  0.0  0.86  1.0

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