data_Cs2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Fe
_chemical_formula_sum   'Cs4 Fe2'
_cell_volume   485.78
_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
  Cs  Cs0  1  0.78  0.78  0.0  1.0
  Cs  Cs1  1  0.32  0.32  0.0  1.0
  Cs  Cs2  1  0.33  0.77  0.93  1.0
  Cs  Cs3  1  0.77  0.33  0.93  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.55  0.55  0.93  1.0

data_Cs2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.87
_cell_length_b   12.87
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cs2Fe
_chemical_formula_sum   'Cs8 Fe4'
_cell_volume   971.55
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cs  Cs0  4  0.05  0.28  0.93  1.0
  Cs  Cs1  2  0.28  0.5  0.0  1.0
  Cs  Cs2  2  0.32  0.0  0.0  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0
  Fe  Fe4  2  0.05  0.5  0.93  1.0

Cs Cs Cs Cs Fe Fe
Cs Cs Cs Cs Fe Fe 0 5 o o - 0 4 + + o 1 5 o o - 2 5 o o o 3 5 o o o 