data_[Gd1Y1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [5.6750]
_cell_length_b [5.6750]
_cell_length_c [3.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [GdYF6]
_chemical_formula_sum '[Gd1 Y1 F6]'
_cell_volume [99.4094]
_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
[
  Gd  Gd0  1  0.6667  0.3333  0.5000  1
  Y  Y1  1  0.3333  0.6667  0.0000  1
  F  F2  3  0.0896  0.3905  0.5000  1
  F  F3  3  0.3892  0.3033  0.0000  1
]