data_[Pm4Ti8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2910]
_cell_length_b [9.6790]
_cell_length_c [10.1596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PmTi2O4]
_chemical_formula_sum '[Pm4 Ti8 O16]'
_cell_volume [323.6230]
_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
[
  Pm  Pm0  4  0.0000  0.3725  0.2500  1
  Ti  Ti1  8  0.0000  0.1153  0.0569  1
  O  O2  8  0.0000  0.2357  0.6084  1
  O  O3  4  0.0000  0.0538  0.2500  1
  O  O4  4  0.0000  0.5000  0.0000  1
]