data_NaZr2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Zn
_chemical_formula_sum   'Na1 Zr2 Zn1'
_cell_volume   92.25
_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  0.95  1.0
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.57  0.57  0.01  1.0
  Zn  Zn1  1  0.57  0.57  0.19  1.0

data_NaZr2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZr2Zn
_chemical_formula_sum   'Na2 Zr4 Zn2'
_cell_volume   184.5
_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
  Na  Na0  2  0.0  0.0  0.95  1.0
  Zr  Zr1  2  0.0  0.0  0.13  1.0
  Zr  Zr2  2  0.07  0.5  0.01  1.0
  Zn  Zn3  2  0.07  0.5  0.19  1.0

Na Zr Zr Zn
Na Zr Zr Zn 0 2 - - + 0 1 o o + 1 3 - - o 2 3 o o o 