data_CaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.7
_cell_angle_alpha   90.44
_cell_angle_beta   115.86
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoO3
_chemical_formula_sum   'Ca2 Co2 O6'
_cell_volume   111.15
_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  0.52  0.49  0.4  1.0
  Ca  Ca1  1  0.57  0.48  0.51  1.0
  Co  Co2  1  0.08  0.95  0.51  1.0
  Co  Co3  1  0.01  0.02  0.4  1.0
  O  O4  1  0.5  0.27  0.53  1.0
  O  O5  1  0.57  0.75  0.52  1.0
  O  O6  1  0.59  0.46  0.52  1.0
  O  O7  1  0.52  0.22  0.39  1.0
  O  O8  1  0.59  0.7  0.38  1.0
  O  O9  1  0.5  0.51  0.39  1.0

data_CaCoO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.7
_cell_angle_alpha   90.44
_cell_angle_beta   115.86
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaCoO3
_chemical_formula_sum   'Ca2 Co2 O6'
_cell_volume   111.15
_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  0.0  0.94  1.0
  Co  Co1  2  0.04  0.46  0.05  1.0
  O  O2  2  0.45  0.02  0.93  1.0
  O  O3  2  0.46  0.79  0.07  1.0
  O  O4  2  0.48  0.73  0.93  1.0

Ca Ca Co Co O O O O O O
Ca Ca Co Co O O O O O O 0 9 o o o 0 8 o o o 1 6 o o o 1 4 o o o 2 3 o + o 4 6 o o o 4 7 o o o 5 8 o o o 8 9 o o o 