data_[Er2C2N4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4454]
_cell_length_b [3.4685]
_cell_length_c [6.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErCN2F]
_chemical_formula_sum '[Er2 C2 N4 F2]'
_cell_volume [123.0383]
_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  0.1353  0.2500  0.7629  1.0
  C  C1  2  0.3570  0.2500  0.3343  1.0
  N  N2  2  0.1388  0.2500  0.3780  1.0
  N  N3  2  0.4299  0.7500  0.7068  1.0
  F  F4  2  0.1652  0.7500  0.0082  1.0
]