data_[Lu6Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5218]
_cell_length_b [4.9938]
_cell_length_c [8.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LuTi]
_chemical_formula_sum '[Lu6 Ti6]'
_cell_volume [270.9750]
_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
[
  Lu  Lu0  2  0.0266  0.7500  0.6194  1
  Lu  Lu1  2  0.3125  0.2500  0.7541  1
  Lu  Lu2  2  0.4572  0.2500  0.3662  1
  Ti  Ti3  2  0.1141  0.2500  0.0525  1
  Ti  Ti4  2  0.1738  0.7500  0.2437  1
  Ti  Ti5  2  0.3288  0.7500  0.9669  1
]