data_Ca2TiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   26.47
_cell_angle_beta   26.47
_cell_angle_gamma   26.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCo
_chemical_formula_sum   'Ca2 Ti1 Co1'
_cell_volume   111.05
_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  0.79  1.0
  Ca  Ca1  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.0  0.0  0.62  1.0
  Co  Co2  1  0.0  0.0  0.51  1.0

data_Ca2TiCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   3.93
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiCo
_chemical_formula_sum   'Ca4 Ti2 Co2'
_cell_volume   222.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.21  1.0
  Ca  Ca1  2  -0.0  0.0  0.63  1.0
  Ti  Ti2  2  -0.0  0.0  0.38  1.0
  Co  Co3  2  -0.0  0.0  0.49  1.0

Ca Ca Ti Co
Ca Ca Ti Co 0 2 o o o 1 3 o o o 2 3 o o o 