data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   29.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Fe2Cl2O5
_chemical_formula_sum   'Sr3 Fe2 Cl2 O5'
_cell_volume   451.12
_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
  Sr  Sr0  1  0.5  0.5  0.29  1.0
  Sr  Sr1  1  0.5  0.5  0.17  1.0
  Sr  Sr2  1  0.5  0.5  0.04  1.0
  Fe  Fe3  1  0.0  0.0  0.23  1.0
  Fe  Fe4  1  0.0  0.0  0.1  1.0
  Cl  Cl5  1  0.0  0.0  0.33  1.0
  Cl  Cl6  1  0.0  0.0  1.0  1.0
  O  O7  1  0.5  0.0  0.24  1.0
  O  O8  1  0.0  0.5  0.24  1.0
  O  O9  1  0.0  0.0  0.17  1.0
  O  O10  1  0.5  0.0  0.09  1.0
  O  O11  1  0.0  0.5  0.09  1.0

Sr Sr Sr Fe Fe Cl Cl O O O O O 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 8 o o o 0 8 + o o 0 7 o o o 0 7 o + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 9 o o o 1 9 o + o 1 9 + o o 1 9 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 + o o 1 10 o o o 1 10 o + o 1 7 o o o 1 7 o + o 2 6 o o - 2 6 o + - 2 6 + o - 2 6 + + - 2 11 o o o 2 11 + o o 2 10 o o o 2 10 o + o 3 7 - o o 3 7 o o o 3 8 o - o 3 8 o o o 3 9 o o o 3 5 o o o 4 10 - o o 4 10 o o o 4 11 o - o 4 11 o o o 4 9 o o o 4 6 o o - 5 7 - o o 5 7 o o o 5 8 o - o 5 8 o o o 6 10 - o + 6 10 o o + 6 11 o - + 6 11 o o + 
data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   29.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   Sr3Fe2Cl2O5
_chemical_formula_sum   'Sr3 Fe2 Cl2 O5'
_cell_volume   451.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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
  Sr  Sr0  2  0.5  0.5  0.13  1.0
  Sr  Sr1  1  0.5  0.5  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.06  1.0
  Cl  Cl3  2  0.0  0.0  0.17  1.0
  O  O4  4  0.0  0.5  0.07  1.0
  O  O5  1  0.0  0.0  0.0  1.0
