data_[Ca4Zr8Sc4N16]
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 [Imma]
_cell_length_a [6.5533]
_cell_length_b [6.6183]
_cell_length_c [9.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaZr2ScN4]
_chemical_formula_sum '[Ca4 Zr8 Sc4 N16]'
_cell_volume [403.8666]
_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  0.2500  0.2500  0.7500  1
  Zr  Zr1  4  0.0000  0.0000  0.5000  1
  Zr  Zr2  4  0.2500  0.2500  0.2500  1
  Sc  Sc3  4  0.0000  0.0000  0.0000  1
  N  N4  8  0.0000  0.0179  0.2524  1
  N  N5  8  0.2484  0.2500  0.4929  1
]