data_[Er2Fe2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5536]
_cell_length_b [5.9625]
_cell_length_c [5.4573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErFeF6]
_chemical_formula_sum '[Er2 Fe2 F12]'
_cell_volume [198.8234]
_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
[
  Er  Er0  2  0.0000  0.0000  0.5000  1
  Fe  Fe1  2  0.0000  0.5000  0.0000  1
  F  F2  8  0.0902  0.2860  0.2992  1
  F  F3  4  0.2070  0.0000  0.9446  1
]