data_CaTiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   98.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCo2
_chemical_formula_sum   'Ca1 Ti1 Co2'
_cell_volume   67.7
_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  0.26  0.0  0.27  1.0
  Ti  Ti3  1  0.1  0.07  0.89  1.0
  Co  Co1  1  0.62  0.07  0.17  1.0
  Co  Co2  1  0.58  0.0  0.56  1.0

data_CaTiCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   98.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCo2
_chemical_formula_sum   'Ca1 Ti1 Co2'
_cell_volume   67.7
_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  0.26  0.0  0.27  1.0
  Ti  Ti1  1  0.1  0.07  0.89  1.0
  Co  Co2  1  0.58  0.0  0.56  1.0
  Co  Co3  1  0.62  0.07  0.17  1.0

Ca Ti Co Co