data_[Ca12Sc3Ta9N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4211]
_cell_length_b [6.4211]
_cell_length_c [16.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4ScTa3N8]
_chemical_formula_sum '[Ca12 Sc3 Ta9 N24]'
_cell_volume [595.0921]
_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
  Sc  Sc2  3  0.0000  0.0000  0.0000  1.0
  Ta  Ta3  9  0.0000  0.5000  0.0000  1.0
  N  N4  18  0.0112  0.5056  0.2633  1.0
  N  N5  6  0.0000  0.0000  0.2623  1.0
]