data_CaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo3
_chemical_formula_sum   'Ca2 Co6'
_cell_volume   122.36
_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  0.44  0.8  0.06  1.0
  Ca  Ca1  1  0.44  0.2  0.18  1.0
  Co  Co2  1  0.44  0.35  0.18  1.0
  Co  Co3  1  0.44  0.65  0.06  1.0
  Co  Co4  1  0.32  0.38  0.18  1.0
  Co  Co5  1  0.56  0.62  0.06  1.0
  Co  Co6  1  0.56  0.38  0.18  1.0
  Co  Co7  1  0.32  0.62  0.06  1.0

data_CaCo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.24
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   101.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaCo3
_chemical_formula_sum   'Ca2 Co6'
_cell_volume   122.36
_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  0.06  0.0  0.2  1.0
  Co  Co1  2  0.06  0.0  0.35  1.0
  Co  Co2  2  0.06  0.12  0.38  1.0
  Co  Co3  2  0.06  0.88  0.38  1.0

Ca Ca Co Co Co Co Co Co