data_[Ca2Dy4Zr6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  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 [14.6745]
_cell_length_b [3.3369]
_cell_length_c [6.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaDy2Zr3N6]
_chemical_formula_sum '[Ca2 Dy4 Zr6 N12]'
_cell_volume [320.4555]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.0000  1
  Dy  Dy1  4  0.1656  0.0000  0.3307  1
  Zr  Zr2  4  0.1654  0.0000  0.8333  1
  Zr  Zr3  2  0.0000  0.5000  0.5000  1
  N  N4  4  0.0046  0.0000  0.7328  1
  N  N5  4  0.1630  0.5000  0.5921  1
  N  N6  4  0.1726  0.5000  0.0736  1
]