data_[Ca1Co3]
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
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.8546]
_cell_length_b [2.8546]
_cell_length_c [8.3203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CaCo3]
_chemical_formula_sum '[Ca1 Co3]'
_cell_volume [58.7157]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1
  Co  Co1  2  0.6667  0.3333  0.2889  1
  Co  Co2  1  0.0000  0.0000  0.5000  1
]