data_[Re12Te16C12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Te  2.1000  1.4000  1.2933
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9855]
_cell_length_b [11.0581]
_cell_length_c [21.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re3Te4(CN)3]
_chemical_formula_sum '[Re12 Te16 C12 N12]'
_cell_volume [2319.3515]
_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
[
  Re  Re0  4  0.3507  0.0953  0.4327  1
  Re  Re1  4  0.3730  0.6265  0.9914  1
  Re  Re2  4  0.4745  0.0717  0.5740  1
  Te  Te3  4  0.1981  0.0397  0.4991  1
  Te  Te4  4  0.2491  0.6024  0.8494  1
  Te  Te5  4  0.4520  0.2053  0.0147  1
  Te  Te6  4  0.4964  0.6497  0.1335  1
  C  C7  4  0.1847  0.1953  0.3604  1
  C  C8  4  0.2379  0.7351  0.4824  1
  C  C9  4  0.4441  0.1514  0.6535  1
  N  N10  4  0.0900  0.2497  0.8189  1
  N  N11  4  0.1624  0.6554  0.4770  1
  N  N12  4  0.4270  0.1980  0.6980  1
]