data_[Ca4Co4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1013]
_cell_length_b [8.3315]
_cell_length_c [9.0737]
_cell_angle_alpha [111.0547]
_cell_angle_beta [99.3732]
_cell_angle_gamma [91.6748]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaCoO2]
_chemical_formula_sum '[Ca4 Co4 O8]'
_cell_volume [214.8985]
_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  1  0.5467  0.3001  0.4182  1
  Ca  Ca1  1  0.7421  0.3512  0.7982  1
  Ca  Ca2  1  0.8766  0.0793  0.0037  1
  Ca  Ca3  1  0.9379  0.8270  0.1828  1
  Co  Co4  1  0.1228  0.0347  0.6183  1
  Co  Co5  1  0.2079  0.6686  0.7214  1
  Co  Co6  1  0.5497  0.6887  0.4460  1
  Co  Co7  1  0.8845  0.4617  0.1234  1
  O  O8  1  0.0532  0.8324  0.4352  1
  O  O9  1  0.0642  0.5482  0.4888  1
  O  O10  1  0.1357  0.2705  0.5963  1
  O  O11  1  0.3468  0.3141  0.0185  1
  O  O12  1  0.4211  0.6123  0.1932  1
  O  O13  1  0.4607  0.0389  0.1817  1
  O  O14  1  0.6892  0.0582  0.7548  1
  O  O15  1  0.7686  0.6888  0.8589  1
]