data_[Er4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [20.2946]
_cell_length_b [7.4814]
_cell_length_c [8.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Er2NCl3]
_chemical_formula_sum '[Er4 N2 Cl6]'
_cell_volume [1363.9792]
_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  4  0.4367  0.7028  0.2459  1
  N  N1  2  0.5000  0.0000  0.7398  1
  Cl  Cl2  4  0.3696  0.7280  0.4982  1
  Cl  Cl3  2  0.5000  0.0000  0.2793  1
]