data_[Ca4Cr8C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4724]
_cell_length_b [9.7276]
_cell_length_c [5.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaCr2C3]
_chemical_formula_sum '[Ca4 Cr8 C12]'
_cell_volume [315.0103]
_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  0.2897  0.7500  1
  Cr  Cr1  8  0.1910  0.0000  0.0000  1
  C  C2  8  0.1108  0.4248  0.2500  1
  C  C3  4  0.0000  0.0831  0.2500  1
]