data_[Ca8Ta4Re4N20]
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
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2759]
_cell_length_b [13.1954]
_cell_length_c [10.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2TaReN5]
_chemical_formula_sum '[Ca8 Ta4 Re4 N20]'
_cell_volume [472.5600]
_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  0.0987  0.6755  1.0
  Ca  Ca1  4  0.0000  0.1563  0.3055  1.0
  Ta  Ta2  4  0.0000  0.2251  0.0287  1.0
  Re  Re3  4  0.0000  0.4712  0.4434  1.0
  N  N4  4  0.0000  0.0465  0.0323  1.0
  N  N5  4  0.0000  0.2775  0.6503  1.0
  N  N6  4  0.0000  0.3202  0.4041  1.0
  N  N7  4  0.0000  0.3697  0.9984  1.0
  N  N8  4  0.0000  0.4901  0.7858  1.0
]