data_[Ca4Er2Nb2O12]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6292]
_cell_length_b [5.8548]
_cell_length_c [9.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2ErNbO6]
_chemical_formula_sum '[Ca4 Er2 Nb2 O12]'
_cell_volume [267.2881]
_cell_formula_units_Z [2]
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  0.2685  0.5535  0.7534  1.0
  Er  Er1  2  0.5000  0.0000  0.0000  1.0
  Nb  Nb2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1242  0.5468  0.2361  1.0
  O  O4  4  0.2475  0.2131  0.0648  1.0
  O  O5  4  0.3453  0.6870  0.0547  1.0
]