data_[Ca8Zr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9684]
_cell_length_b [3.3778]
_cell_length_c [11.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaZr]
_chemical_formula_sum '[Ca8 Zr8]'
_cell_volume [484.0242]
_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
[
  Ca  Ca0  4  0.1268  0.7500  0.9372  1
  Ca  Ca1  4  0.1756  0.2500  0.2147  1
  Zr  Zr2  4  0.0677  0.2500  0.6913  1
  Zr  Zr3  4  0.1090  0.7500  0.4833  1
]