data_[Ca4Zr8Ga4N16]
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
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2658]
_cell_length_b [11.2603]
_cell_length_c [11.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaZr2GaN4]
_chemical_formula_sum '[Ca4 Zr8 Ga4 N16]'
_cell_volume [419.0771]
_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  0.1013  0.7500  1
  Zr  Zr1  8  0.0000  0.3714  0.5387  1
  Ga  Ga2  4  0.0000  0.1657  0.2500  1
  N  N3  8  0.0000  0.2682  0.1148  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.4318  0.7500  1
]