data_Ca2Fe7O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   13.42
_cell_angle_alpha   102.56
_cell_angle_beta   102.56
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe7O11
_chemical_formula_sum   'Ca2 Fe7 O11'
_cell_volume   249.6
_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
  Ca  Ca0  1  0.15  0.0  0.61  1.0
  Ca  Ca1  1  0.84  0.0  0.46  1.0
  Fe  Fe2  1  0.95  0.0  0.62  1.0
  Fe  Fe3  1  0.92  0.0  0.93  1.0
  Fe  Fe4  1  0.97  0.0  0.27  1.0
  Fe  Fe5  1  1.0  0.0  0.53  1.0
  Fe  Fe6  1  0.03  0.0  0.8  1.0
  Fe  Fe7  1  0.07  0.0  0.14  1.0
  Fe  Fe8  1  0.04  0.0  0.45  1.0
  O  O9  1  0.99  0.0  0.15  1.0
  O  O10  1  0.04  0.0  0.23  1.0
  O  O11  1  0.92  0.0  0.6  1.0
  O  O12  1  0.12  0.0  0.92  1.0
  O  O13  1  0.9  0.0  0.96  1.0
  O  O14  1  0.09  0.0  0.11  1.0
  O  O15  1  0.88  0.0  0.15  1.0
  O  O16  1  0.07  0.0  0.47  1.0
  O  O17  1  0.95  0.0  0.84  1.0
  O  O18  1  1.0  0.0  0.92  1.0
  O  O19  1  0.0  0.0  0.0  1.0

data_Ca2Fe7O11
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.79
_cell_length_c   13.41
_cell_angle_alpha   77.64
_cell_angle_beta   82.6
_cell_angle_gamma   72.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe7O11
_chemical_formula_sum   'Ca2 Fe7 O11'
_cell_volume   249.6
_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
  Ca  Ca0  1  0.0  0.38  0.46  1.0
  Ca  Ca1  1  0.0  0.54  0.61  1.0
  Fe  Fe2  1  0.0  0.23  0.8  1.0
  Fe  Fe3  1  0.0  0.34  0.62  1.0
  Fe  Fe4  1  0.0  0.46  0.53  1.0
  Fe  Fe5  1  0.0  0.59  0.45  1.0
  Fe  Fe6  1  0.0  0.69  0.27  1.0
  Fe  Fe7  1  0.0  0.93  0.14  1.0
  Fe  Fe8  1  0.0  0.99  0.93  1.0
  O  O9  1  0.0  0.0  0.0  1.0
  O  O10  1  0.0  0.08  0.92  1.0
  O  O11  1  0.0  0.11  0.84  1.0
  O  O12  1  0.0  0.2  0.92  1.0
  O  O13  1  0.0  0.32  0.6  1.0
  O  O14  1  0.0  0.6  0.47  1.0
  O  O15  1  0.0  0.73  0.15  1.0
  O  O16  1  0.0  0.81  0.23  1.0
  O  O17  1  0.0  0.85  0.15  1.0
  O  O18  1  0.0  0.94  0.96  1.0
  O  O19  1  0.0  0.98  0.11  1.0

Ca Ca Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O
Ca Ca Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O 0 5 - o o 0 11 - o o 0 2 - o o 1 16 + o o 1 8 + o o 1 5 o o o 2 11 o o o 2 5 o o o 3 13 o o o 3 18 o o o 4 10 + o o 5 11 o o o 5 16 + o o 5 8 + o o 6 17 - o o 7 14 o o o 7 9 - o o 8 16 o o o 9 15 o o o 12 18 - o o 13 19 + o + 