data_[Er4Ti4Cl4O12]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8966]
_cell_length_b [3.8813]
_cell_length_c [9.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTiClO3]
_chemical_formula_sum '[Er4 Ti4 Cl4 O12]'
_cell_volume [360.2433]
_cell_formula_units_Z [4]
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  0.2279  0.5000  0.2056  1.0
  Ti  Ti1  4  0.1184  0.0000  0.4276  1.0
  Cl  Cl2  4  0.1151  0.5000  0.9077  1.0
  O  O3  4  0.0760  0.0000  0.6259  1.0
  O  O4  4  0.1523  0.0000  0.2480  1.0
  O  O5  4  0.1701  0.5000  0.4335  1.0
]