data_[Er4Zr4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3618]
_cell_length_b [3.3816]
_cell_length_c [5.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Zr2N3]
_chemical_formula_sum '[Er4 Zr4 N6]'
_cell_volume [214.2497]
_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  0.1215  0.5000  0.8635  1
  Zr  Zr1  4  0.1393  0.0000  0.3562  1
  N  N2  4  0.2499  0.0000  0.7465  1
  N  N3  2  0.0000  0.0000  0.0000  1
]