data_Ca7Fe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.16
_cell_length_b   11.16
_cell_length_c   11.16
_cell_angle_alpha   32.08
_cell_angle_beta   32.08
_cell_angle_gamma   32.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Fe6
_chemical_formula_sum   'Ca7 Fe6'
_cell_volume   348.3
_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  0.46  0.11  0.35  1.0
  Ca  Ca1  1  0.0  0.78  0.35  1.0
  Ca  Ca2  1  0.54  0.11  0.35  1.0
  Ca  Ca3  1  0.54  0.89  0.39  1.0
  Ca  Ca4  1  0.46  0.89  0.39  1.0
  Ca  Ca5  1  0.0  0.22  0.39  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.0  0.0  0.8  1.0
  Fe  Fe8  1  0.0  0.0  0.93  1.0
  Fe  Fe9  1  0.0  0.0  0.76  1.0
  Fe  Fe10  1  0.0  0.0  0.97  1.0
  Fe  Fe11  1  0.0  0.0  0.29  1.0
  Fe  Fe12  1  0.0  0.0  0.44  1.0

data_Ca7Fe6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   11.16
_cell_angle_alpha   73.96
_cell_angle_beta   73.96
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Fe6
_chemical_formula_sum   'Ca7 Fe6'
_cell_volume   348.3
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.11  0.61  0.74  1.0
  Ca  Ca2  1  0.11  0.61  0.81  1.0
  Ca  Ca3  1  0.22  0.65  0.12  1.0
  Ca  Ca4  1  0.78  0.61  0.61  1.0
  Ca  Ca5  1  0.89  0.65  0.92  1.0
  Ca  Ca6  1  0.89  0.65  1.0  1.0
  Fe  Fe7  1  0.0  0.03  0.97  1.0
  Fe  Fe8  1  0.0  0.07  0.93  1.0
  Fe  Fe9  1  0.0  0.2  0.8  1.0
  Fe  Fe10  1  0.0  0.24  0.76  1.0
  Fe  Fe11  1  0.0  0.56  0.44  1.0
  Fe  Fe12  1  0.0  0.71  0.29  1.0

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