data_[Ca8Ta4Cr4N20]
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
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2181]
_cell_length_b [14.0266]
_cell_length_c [10.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2TaCrN5]
_chemical_formula_sum '[Ca8 Ta4 Cr4 N20]'
_cell_volume [474.4657]
_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  0.1103  0.6656  1.0
  Ca  Ca1  4  0.0000  0.1389  0.3381  1.0
  Ta  Ta2  4  0.0000  0.2066  0.0449  1.0
  Cr  Cr3  4  0.0000  0.4452  0.4243  1.0
  N  N4  4  0.0000  0.0361  0.0050  1.0
  N  N5  4  0.0000  0.2984  0.6614  1.0
  N  N6  4  0.0000  0.3238  0.3909  1.0
  N  N7  4  0.0000  0.3389  0.0085  1.0
  N  N8  4  0.0000  0.4997  0.7853  1.0
]