data_CaTiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCo
_chemical_formula_sum   'Ca1 Ti1 Co1'
_cell_volume   59.49
_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  0.0  0.0  0.02  1.0
  Ti  Ti2  1  0.0  0.46  0.99  1.0
  Co  Co1  1  0.13  0.23  0.77  1.0

data_CaTiCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCo
_chemical_formula_sum   'Ca1 Ti1 Co1'
_cell_volume   59.49
_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  0.02  0.0  0.0  1.0
  Ti  Ti1  1  0.99  0.0  0.46  1.0
  Co  Co2  1  0.77  0.13  0.23  1.0

Ca Ti Co
Ca Ti Co 0 2 o o - 1 2 o o o 