data_[Er3Ti1]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2543]
_cell_length_b [3.2806]
_cell_length_c [10.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er3Ti]
_chemical_formula_sum '[Er3 Ti1]'
_cell_volume [111.3931]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.2804  1
  Er  Er1  1  0.5000  0.0000  0.5297  1
  Er  Er2  1  0.5000  0.5000  0.8292  1
  Ti  Ti3  1  0.0000  0.0000  0.0273  1
]