data_[Gd2C1F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  C  2.5500  0.7000  0.3000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7255]
_cell_length_b [3.7255]
_cell_length_c [6.5823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Gd2CF2]
_chemical_formula_sum '[Gd2 C1 F2]'
_cell_volume [79.1196]
_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  2  0.3333  0.6667  0.7893  1.0
  C  C1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.3333  0.6667  0.3820  1.0
]