data_CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo
_chemical_formula_sum   'Ca2 Co2'
_cell_volume   88.76
_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  1  0.16  0.24  0.98  1.0
  Ca  Ca1  1  0.16  0.76  0.93  1.0
  Co  Co2  1  0.16  0.51  0.98  1.0
  Co  Co3  1  0.16  0.49  0.93  1.0

data_CaCo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.91
_cell_length_b   4.33
_cell_length_c   5.67
_cell_angle_alpha   112.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaCo
_chemical_formula_sum   'Ca2 Co2'
_cell_volume   88.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.48  0.24  0.24  1.0
  Co  Co1  2  0.48  0.51  0.51  1.0

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