data_[Ca4Ti2Co4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.4345]
_cell_length_b [6.4345]
_cell_length_c [4.6947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2TiCo2]
_chemical_formula_sum '[Ca4 Ti2 Co4]'
_cell_volume [194.3741]
_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  4  0.1762  0.6762  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Co  Co2  4  0.1242  0.3758  0.0000  1
]