data_[Ca3Nd6Zr3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.8946]
_cell_length_b [5.8946]
_cell_length_c [15.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaNd2ZrO6]
_chemical_formula_sum '[Ca3 Nd6 Zr3 O18]'
_cell_volume [454.9808]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8078  1.0
  Nd  Nd1  3  0.0000  0.0000  0.0312  1.0
  Nd  Nd2  3  0.0000  0.0000  0.5315  1.0
  Zr  Zr3  3  0.0000  0.0000  0.3131  1.0
  O  O4  9  0.0057  0.3850  0.5827  1.0
  O  O5  9  0.0155  0.7314  0.4100  1.0
]