data_[Er4Ni4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6446]
_cell_length_b [3.6079]
_cell_length_c [7.6579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErNiN3]
_chemical_formula_sum '[Er4 Ni4 N12]'
_cell_volume [281.6139]
_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  0.1678  0.0000  0.8238  1.0
  Ni  Ni1  4  0.0623  0.5000  0.1821  1.0
  N  N2  4  0.1156  0.5000  0.4123  1.0
  N  N3  4  0.1312  0.5000  0.9748  1.0
  N  N4  4  0.1498  0.5000  0.5715  1.0
]