data_[Er20Ti12O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7474]
_cell_length_b [7.5667]
_cell_length_c [12.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er10Ti6O27]
_chemical_formula_sum '[Er20 Ti12 O54]'
_cell_volume [1084.1805]
_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
[
  Er  Er0  4  0.2466  0.2359  0.0182  1
  Er  Er1  4  0.4921  0.2424  0.7510  1
  Er  Er2  4  0.4997  0.2214  0.2469  1
  Er  Er3  2  0.2324  0.5000  0.2431  1
  Er  Er4  2  0.2406  0.5000  0.7498  1
  Er  Er5  2  0.2543  0.0000  0.7544  1
  Er  Er6  2  0.4949  0.5000  0.4798  1
  Ti  Ti7  4  0.2608  0.2444  0.5002  1
  Ti  Ti8  2  0.0024  0.5000  0.4897  1
  Ti  Ti9  2  0.0026  0.0000  0.0034  1
  Ti  Ti10  2  0.0088  0.5000  0.9839  1
  Ti  Ti11  2  0.2609  0.0000  0.2802  1
  O  O12  4  0.0515  0.2659  0.9533  1
  O  O13  4  0.0789  0.3064  0.4561  1
  O  O14  4  0.1768  0.1834  0.3140  1
  O  O15  4  0.1820  0.2350  0.8158  1
  O  O16  4  0.2902  0.2761  0.6607  1
  O  O17  4  0.3315  0.7127  0.2294  1
  O  O18  4  0.4276  0.2957  0.5536  1
  O  O19  4  0.4297  0.3364  0.0651  1
  O  O20  2  0.0477  0.5000  0.1618  1
  O  O21  2  0.0571  0.5000  0.6575  1
  O  O22  2  0.1753  0.0000  0.0990  1
  O  O23  2  0.1756  0.0000  0.5492  1
  O  O24  2  0.1943  0.5000  0.0441  1
  O  O25  2  0.2570  0.5000  0.4377  1
  O  O26  2  0.3341  0.0000  0.4661  1
  O  O27  2  0.3489  0.0000  0.9704  1
  O  O28  2  0.4201  0.0000  0.3071  1
  O  O29  2  0.4337  0.0000  0.8004  1
  O  O30  2  0.4369  0.5000  0.8314  1
]