data_CaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   126.42
_cell_angle_beta   126.42
_cell_angle_gamma   79.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2
_chemical_formula_sum   'Ca2 Co4'
_cell_volume   93.29
_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  0.0  0.0  0.13  1.0
  Ca  Ca1  1  0.0  0.0  0.04  1.0
  Co  Co2  1  0.83  0.56  0.0  1.0
  Co  Co3  1  0.56  0.83  0.08  1.0
  Co  Co4  1  0.22  0.83  0.0  1.0
  Co  Co5  1  0.17  0.56  0.08  1.0

data_CaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.3
_cell_angle_alpha   116.79
_cell_angle_beta   116.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2
_chemical_formula_sum   'Ca2 Co4'
_cell_volume   93.29
_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  0.87  0.0  0.87  1.0
  Ca  Ca1  1  0.96  0.0  0.96  1.0
  Co  Co2  1  0.47  0.56  0.64  1.0
  Co  Co3  1  0.56  0.56  0.39  1.0
  Co  Co4  1  0.75  0.83  0.3  1.0
  Co  Co5  1  0.83  0.83  0.06  1.0

Ca Ca Co Co Co Co
Ca Ca Co Co Co Co 0 1 o o o 0 4 o - o 1 4 o - o 2 5 + o o 3 4 o o o 