data_[Ca4Nb2Mo2C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0857]
_cell_length_b [6.1854]
_cell_length_c [8.3578]
_cell_angle_alpha [99.6244]
_cell_angle_beta [90.6969]
_cell_angle_gamma [96.2473]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2NbMoC6]
_chemical_formula_sum '[Ca4 Nb2 Mo2 C12]'
_cell_volume [257.5448]
_cell_formula_units_Z [2]
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  2  0.2841  0.7585  0.4898  1
  Ca  Ca1  2  0.2863  0.7130  0.9712  1
  Nb  Nb2  2  0.2225  0.2977  0.2638  1
  Mo  Mo3  2  0.1892  0.1883  0.7804  1
  C  C4  2  0.1063  0.4966  0.6894  1
  C  C5  2  0.1949  0.9354  0.2491  1
  C  C6  2  0.2094  0.2844  0.0092  1
  C  C7  2  0.2332  0.3638  0.5496  1
  C  C8  2  0.4036  0.4889  0.6892  1
  C  C9  2  0.4604  0.9870  0.2586  1
]