data_[Ca4Er8Ru4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4143]
_cell_length_b [11.6778]
_cell_length_c [11.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaEr2RuN4]
_chemical_formula_sum '[Ca4 Er8 Ru4 N16]'
_cell_volume [459.4919]
_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
[
  Ca  Ca0  4  0.0000  0.1274  0.7500  1
  Er  Er1  8  0.0000  0.3685  0.5349  1
  Ru  Ru2  4  0.0000  0.1411  0.2500  1
  N  N3  8  0.0000  0.2572  0.1239  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.4357  0.7500  1
]