data_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   53.33
_cell_angle_beta   53.33
_cell_angle_gamma   53.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeO3
_chemical_formula_sum   'Ca2 Fe2 O6'
_cell_volume   119.66
_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  1.0  1.0
  Ca  Ca1  1  0.0  0.0  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.14  1.0
  Fe  Fe3  1  0.0  0.0  0.88  1.0
  O  O4  1  0.46  0.58  0.12  1.0
  O  O5  1  0.64  0.68  0.12  1.0
  O  O6  1  0.91  0.74  0.12  1.0
  O  O7  1  0.09  0.26  0.89  1.0
  O  O8  1  0.36  0.32  0.89  1.0
  O  O9  1  0.54  0.42  0.89  1.0

data_CaFeO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.85
_cell_angle_alpha   63.33
_cell_angle_beta   63.33
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaFeO3
_chemical_formula_sum   'Ca2 Fe2 O6'
_cell_volume   119.66
_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  0.0  0.49  0.01  1.0
  Fe  Fe1  2  0.0  0.37  0.13  1.0
  O  O2  2  0.26  0.38  0.76  1.0
  O  O3  2  0.32  0.38  0.44  1.0
  O  O4  2  0.42  0.38  0.15  1.0

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