data_BaCa(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa(FeO2)4
_chemical_formula_sum   'Ba1 Ca1 Fe4 O8'
_cell_volume   206.82
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.92  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.19  0.03  1.0
  Fe  Fe3  1  0.76  0.59  0.03  1.0
  Fe  Fe4  1  0.0  0.19  0.8  1.0
  Fe  Fe5  1  0.76  0.59  0.8  1.0
  O  O6  1  0.91  0.58  0.53  1.0
  O  O7  1  0.7  0.0  0.53  1.0
  O  O8  1  0.15  0.2  0.53  1.0
  O  O9  1  0.85  0.2  0.3  1.0
  O  O10  1  0.09  0.58  0.3  1.0
  O  O11  1  0.82  0.0  0.3  1.0
  O  O12  1  0.0  0.19  0.92  1.0
  O  O13  1  0.76  0.59  0.92  1.0

data_BaCa(FeO2)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa(FeO2)4
_chemical_formula_sum   'Ba1 Ca1 Fe4 O8'
_cell_volume   206.82
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.92  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  -0.0  0.19  0.03  1.0
  Fe  Fe3  1  -0.0  0.19  0.8  1.0
  Fe  Fe4  1  0.76  0.59  0.03  1.0
  Fe  Fe5  1  0.76  0.59  0.8  1.0
  O  O6  1  -0.0  0.19  0.92  1.0
  O  O7  1  0.09  0.58  0.3  1.0
  O  O8  1  0.15  0.2  0.53  1.0
  O  O9  1  0.7  0.0  0.53  1.0
  O  O10  1  0.76  0.59  0.92  1.0
  O  O11  1  0.82  0.0  0.3  1.0
  O  O12  1  0.85  0.2  0.3  1.0
  O  O13  1  0.91  0.58  0.53  1.0

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