data_[Er4I12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9716]
_cell_length_b [7.6580]
_cell_length_c [9.7212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErI3N]
_chemical_formula_sum '[Er4 I12 N4]'
_cell_volume [873.5378]
_cell_formula_units_Z [4]
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  0.0000  0.2221  0.5000  1
  I  I1  4  0.0579  0.0000  0.2590  1
  I  I2  4  0.0799  0.5000  0.7119  1
  I  I3  4  0.2188  0.0000  0.6236  1
  N  N4  4  0.1955  0.0000  0.9618  1
]