data_[Ca2Y4Zr6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  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 [14.6924]
_cell_length_b [3.3338]
_cell_length_c [6.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaY2Zr3N6]
_chemical_formula_sum '[Ca2 Y4 Zr6 N12]'
_cell_volume [320.7483]
_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  1.0
  Y  Y1  4  0.1656  0.0000  0.3308  1.0
  Zr  Zr2  4  0.1653  0.0000  0.8331  1.0
  Zr  Zr3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0048  0.0000  0.7329  1.0
  N  N5  4  0.1628  0.5000  0.5926  1.0
  N  N6  4  0.1724  0.5000  0.0727  1.0
]