data_[Ba2Er4C4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0764]
_cell_length_b [6.0840]
_cell_length_c [6.0865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaEr2(CN3)2]
_chemical_formula_sum '[Ba2 Er4 C4 N12]'
_cell_volume [337.1624]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.5000  1
  Er  Er1  4  0.1766  0.0000  0.8096  1
  C  C2  4  0.1619  0.0000  0.2528  1
  N  N3  8  0.2091  0.1882  0.1922  1
  N  N4  4  0.0740  0.0000  0.3678  1
]