data_CaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaO3
_chemical_formula_sum   'Ca2 O6'
_cell_volume   87.92
_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  0.76  0.11  1.0
  Ca  Ca1  1  0.39  0.38  0.33  1.0
  O  O2  1  0.0  0.68  0.33  1.0
  O  O3  1  0.94  0.3  0.33  1.0
  O  O4  1  0.06  0.3  0.33  1.0
  O  O5  1  0.39  0.46  0.11  1.0
  O  O6  1  0.45  0.84  0.11  1.0
  O  O7  1  0.33  0.84  0.11  1.0

data_CaO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaO3
_chemical_formula_sum   'Ca2 O6'
_cell_volume   87.92
_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  0.11  0.2  0.31  1.0
  O  O1  2  0.11  0.74  0.23  1.0
  O  O2  2  0.11  0.8  0.61  1.0
  O  O3  2  0.11  0.87  0.23  1.0

Ca Ca O O O O O O