data_[Ca12Ta9Zn3N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4286]
_cell_length_b [6.4286]
_cell_length_c [16.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4Ta3ZnN8]
_chemical_formula_sum '[Ca12 Ta9 Zn3 N24]'
_cell_volume [592.6846]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  3  -0.0000  -0.0000  0.5000  1.0
  Ta  Ta2  9  0.0000  0.5000  0.0000  1.0
  Zn  Zn3  3  0.0000  0.0000  0.0000  1.0
  N  N4  18  0.0182  0.5091  0.2634  1.0
  N  N5  6  0.0000  0.0000  0.2621  1.0
]