data_[Ca2Zr4Sc6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1410]
_cell_length_b [3.2560]
_cell_length_c [6.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaZr2Sc3N6]
_chemical_formula_sum '[Ca2 Zr4 Sc6 N12]'
_cell_volume [293.6867]
_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
  Zr  Zr1  4  0.1644  0.0000  0.3321  1.0
  Sc  Sc2  4  0.1659  0.0000  0.8337  1.0
  Sc  Sc3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0039  0.0000  0.2699  1.0
  N  N5  4  0.1675  0.5000  0.5836  1.0
  N  N6  4  0.1731  0.5000  0.0906  1.0
]