data_Na2ZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.39
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   27.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrAg
_chemical_formula_sum   'Na2 Zr1 Ag1'
_cell_volume   93.73
_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
  Na  Na1  1  0.11  0.0  0.41  1.0
  Na  Na2  1  0.73  0.0  0.81  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.42  0.0  0.61  1.0

data_Na2ZrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.39
_cell_length_c   6.27
_cell_angle_alpha   104.11
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrAg
_chemical_formula_sum   'Na2 Zr1 Ag1'
_cell_volume   93.73
_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
  Na  Na0  1  0.0  0.41  0.11  1.0
  Na  Na1  1  0.0  0.81  0.73  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.61  0.42  1.0

Na Na Zr Ag
Na Na Zr Ag 0 2 o o o 0 3 o o o 1 3 o o o 1 2 + o + 