data_[Er2H4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8378]
_cell_length_b [3.9437]
_cell_length_c [8.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErH2F6]
_chemical_formula_sum '[Er2 H4 F12]'
_cell_volume [217.6962]
_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
  H  H1  4  0.1405  0.0000  0.8788  1
  F  F2  4  0.0363  0.0000  0.7668  1
  F  F3  4  0.1612  0.5000  0.4458  1
  F  F4  4  0.2466  0.5000  0.0013  1
]