data_[Li4Ca2Lu2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2858]
_cell_length_b [5.2858]
_cell_length_c [10.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li2CaLuF8]
_chemical_formula_sum '[Li4 Ca2 Lu2 F16]'
_cell_volume [296.1541]
_cell_formula_units_Z [2]
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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Li  Li1  2  0.0000  0.5000  0.7500  1.0
  Ca  Ca2  2  0.0000  0.5000  0.2500  1.0
  Lu  Lu3  2  0.0000  0.0000  0.5000  1.0
  F  F4  8  0.1522  0.7820  0.6651  1.0
  F  F5  8  0.1775  0.2782  0.0741  1.0
]