data_[Er6Th4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5550]
_cell_length_b [3.4894]
_cell_length_c [8.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3Th2N4]
_chemical_formula_sum '[Er6 Th4 N8]'
_cell_volume [310.6588]
_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  0.2115  0.0000  0.8197  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  Th  Th2  4  0.1013  0.5000  0.3925  1
  N  N3  4  0.1022  0.5000  0.9035  1
  N  N4  4  0.1923  0.0000  0.2813  1
]