data_[Ca4Co4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2987]
_cell_length_b [6.2383]
_cell_length_c [6.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCoC]
_chemical_formula_sum '[Ca4 Co4 C4]'
_cell_volume [175.8909]
_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  0.1460  0.5462  0.3312  1
  Co  Co1  4  0.4598  0.1284  0.6130  1
  C  C2  4  0.4466  0.1637  0.3122  1
]