data_[Na8Zr16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6956]
_cell_length_b [5.1393]
_cell_length_c [13.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaZr2]
_chemical_formula_sum '[Na8 Zr16]'
_cell_volume [573.6703]
_cell_formula_units_Z [8]
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  2  0.0958  0.7500  0.7625  1
  Na  Na1  2  0.1042  0.7500  0.2591  1
  Na  Na2  2  0.2249  0.2500  0.3891  1
  Na  Na3  2  0.2361  0.2500  0.1605  1
  Zr  Zr4  2  0.1011  0.7500  0.0117  1
  Zr  Zr5  2  0.1079  0.7500  0.5079  1
  Zr  Zr6  2  0.2313  0.2500  0.6379  1
  Zr  Zr7  2  0.2344  0.2500  0.9141  1
  Zr  Zr8  2  0.4136  0.7500  0.6748  1
  Zr  Zr9  2  0.4336  0.7500  0.9377  1
  Zr  Zr10  2  0.4536  0.7500  0.4310  1
  Zr  Zr11  2  0.4714  0.7500  0.1870  1
]