data_Ca(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   120.02
_cell_angle_beta   120.0
_cell_angle_gamma   89.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeO2)2
_chemical_formula_sum   'Ca2 Fe4 O8'
_cell_volume   173.94
_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  0.57  0.57  0.22  1.0
  Ca  Ca1  1  0.43  0.57  0.22  1.0
  Fe  Fe2  1  0.0  0.57  0.66  1.0
  Fe  Fe3  1  0.13  0.57  0.77  1.0
  Fe  Fe4  1  0.0  0.13  0.0  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.19  0.02  1.0
  O  O7  1  0.47  0.57  0.91  1.0
  O  O8  1  0.13  0.07  0.59  1.0
  O  O9  1  0.66  0.43  0.34  1.0
  O  O10  1  0.47  0.7  0.09  1.0
  O  O11  1  0.66  0.57  0.52  1.0
  O  O12  1  0.0  0.06  0.84  1.0
  O  O13  1  0.13  0.94  0.41  1.0

data_Ca(FeO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.26
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.01
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeO2)2
_chemical_formula_sum   'Ca2 Fe4 O8'
_cell_volume   173.94
_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  0.57  0.43  0.65  1.0
  Ca  Ca1  1  0.57  0.57  0.65  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.13  0.0  0.87  1.0
  Fe  Fe4  1  0.57  0.0  0.1  1.0
  Fe  Fe5  1  0.57  0.87  0.2  1.0
  O  O6  1  0.06  0.0  0.78  1.0
  O  O7  1  0.07  0.87  0.52  1.0
  O  O8  1  0.19  0.0  0.83  1.0
  O  O9  1  0.43  0.34  0.91  1.0
  O  O10  1  0.57  0.34  0.95  1.0
  O  O11  1  0.57  0.53  0.35  1.0
  O  O12  1  0.7  0.53  0.39  1.0
  O  O13  1  0.94  0.87  0.47  1.0

Ca Ca Fe Fe Fe Fe O O O O O O O O
Ca Ca Fe Fe Fe Fe O O O O O O O O 0 1 o o o 2 3 o o o 4 6 o o o 4 5 o o o 4 12 o o - 6 12 o o - 7 10 o o + 8 13 o - o 9 11 o o o 