data_[Pr6Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9888]
_cell_length_b [5.1108]
_cell_length_c [8.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrTi]
_chemical_formula_sum '[Pr6 Ti6]'
_cell_volume [317.3440]
_cell_formula_units_Z [6]
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
[
  Pr  Pr0  2  0.0877  0.7500  0.7888  1
  Pr  Pr1  2  0.2219  0.7500  0.2865  1
  Pr  Pr2  2  0.2812  0.2500  0.5906  1
  Ti  Ti3  2  0.2368  0.2500  0.0123  1
  Ti  Ti4  2  0.4481  0.7500  0.0525  1
  Ti  Ti5  2  0.4914  0.2500  0.2655  1
]