data_[Ca3Er6Zr3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7114]
_cell_length_b [5.7114]
_cell_length_c [15.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaEr2ZrO6]
_chemical_formula_sum '[Ca3 Er6 Zr3 O18]'
_cell_volume [425.5077]
_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  0.8033  1.0
  Er  Er1  3  0.0000  0.0000  0.0218  1.0
  Er  Er2  3  0.0000  0.0000  0.5238  1.0
  Zr  Zr3  3  0.0000  0.0000  0.3131  1.0
  O  O4  9  0.0130  0.3651  0.5864  1.0
  O  O5  9  0.0619  0.6833  0.0802  1.0
]