data_CaInFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInFe6
_chemical_formula_sum   'Ca4 In4 Fe24'
_cell_volume   466.02
_cell_formula_units_Z   4
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  0.86  0.22  0.0  1.0
  Ca  Ca1  1  0.86  0.78  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.24  1.0
  Ca  Ca3  1  0.0  0.0  0.77  1.0
  In  In28  1  0.86  0.18  0.5  1.0
  In  In29  1  0.86  0.82  0.5  1.0
  In  In30  1  0.86  0.0  0.23  1.0
  In  In31  1  0.86  0.0  0.77  1.0
  Fe  Fe4  1  0.86  0.29  0.19  1.0
  Fe  Fe5  1  0.98  0.61  0.55  1.0
  Fe  Fe6  1  0.74  0.39  0.55  1.0
  Fe  Fe7  1  0.86  0.71  0.19  1.0
  Fe  Fe8  1  0.74  0.61  0.55  1.0
  Fe  Fe9  1  0.98  0.39  0.55  1.0
  Fe  Fe10  1  0.0  0.0  0.5  1.0
  Fe  Fe11  1  0.73  0.38  0.82  1.0
  Fe  Fe12  1  0.73  0.62  0.82  1.0
  Fe  Fe13  1  0.86  0.29  0.82  1.0
  Fe  Fe14  1  0.99  0.62  0.18  1.0
  Fe  Fe15  1  0.73  0.38  0.18  1.0
  Fe  Fe16  1  0.86  0.71  0.82  1.0
  Fe  Fe17  1  0.73  0.62  0.18  1.0
  Fe  Fe18  1  0.99  0.38  0.18  1.0
  Fe  Fe19  1  0.0  0.0  0.0  1.0
  Fe  Fe20  1  0.74  0.39  0.46  1.0
  Fe  Fe21  1  0.74  0.61  0.46  1.0
  Fe  Fe22  1  0.86  0.0  0.5  1.0
  Fe  Fe23  1  0.99  0.38  0.82  1.0
  Fe  Fe24  1  0.99  0.62  0.82  1.0
  Fe  Fe25  1  0.86  0.0  0.0  1.0
  Fe  Fe26  1  0.98  0.39  0.46  1.0
  Fe  Fe27  1  0.98  0.61  0.46  1.0

data_CaInFe6
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.71
_cell_length_b   11.01
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   109.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaInFe6
_chemical_formula_sum   'Ca4 In4 Fe24'
_cell_volume   466.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.0  0.24  0.0  1.0
  Ca  Ca1  1  0.86  0.0  0.22  1.0
  Ca  Ca2  1  0.86  0.0  0.78  1.0
  In  In3  2  0.86  0.23  0.0  1.0
  In  In4  1  0.86  0.5  0.18  1.0
  In  In5  1  0.86  0.5  0.82  1.0
  Fe  Fe6  2  0.73  0.18  0.38  1.0
  Fe  Fe7  2  0.73  0.18  0.62  1.0
  Fe  Fe8  2  0.74  0.45  0.39  1.0
  Fe  Fe9  2  0.74  0.45  0.61  1.0
  Fe  Fe10  2  0.86  0.19  0.29  1.0
  Fe  Fe11  2  0.86  0.19  0.71  1.0
  Fe  Fe12  2  0.98  0.45  0.39  1.0
  Fe  Fe13  2  0.98  0.45  0.61  1.0
  Fe  Fe14  2  0.99  0.18  0.38  1.0
  Fe  Fe15  2  0.99  0.18  0.62  1.0
  Fe  Fe16  1  0.0  0.0  0.0  1.0
  Fe  Fe17  1  0.0  0.5  0.0  1.0
  Fe  Fe18  1  0.86  0.0  0.0  1.0
  Fe  Fe19  1  0.86  0.5  0.0  1.0

Ca Ca Ca Ca In In In In Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe