data_NaYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   5.14
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYZr2
_chemical_formula_sum   'Na1 Y1 Zr2'
_cell_volume   105.57
_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  0.0  0.0  1.0
  Y  Y1  1  0.0  0.0  0.25  1.0
  Zr  Zr2  1  0.58  0.57  0.77  1.0
  Zr  Zr3  1  0.58  0.57  0.73  1.0

data_NaYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.14
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYZr2
_chemical_formula_sum   'Na1 Y1 Zr2'
_cell_volume   105.57
_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  0.0  0.0  1.0
  Y  Y1  1  0.0  0.0  0.25  1.0
  Zr  Zr2  1  0.58  0.57  0.73  1.0
  Zr  Zr3  1  0.58  0.57  0.77  1.0

Na Y Zr Zr
Na Y Zr Zr 0 1 o o o 2 3 o o o 