data_Ca3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Fe5
_chemical_formula_sum   'Ca3 Fe5'
_cell_volume   130.42
_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  0.25  0.45  0.2  1.0
  Ca  Ca2  1  0.25  0.55  0.2  1.0
  Fe  Fe3  1  0.25  0.0  0.0  1.0
  Fe  Fe4  1  0.63  0.72  0.0  1.0
  Fe  Fe5  1  0.63  0.28  0.0  1.0
  Fe  Fe6  1  0.35  0.0  0.2  1.0
  Fe  Fe7  1  0.16  0.0  0.2  1.0

data_Ca3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   108.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Fe5
_chemical_formula_sum   'Ca3 Fe5'
_cell_volume   130.42
_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  0.2  0.25  0.45  1.0
  Ca  Ca2  1  0.2  0.25  0.55  1.0
  Fe  Fe3  1  0.0  0.25  0.0  1.0
  Fe  Fe4  1  0.0  0.63  0.72  1.0
  Fe  Fe5  1  0.0  0.63  0.28  1.0
  Fe  Fe6  1  0.2  0.16  0.0  1.0
  Fe  Fe7  1  0.2  0.35  0.0  1.0

Ca Ca Ca Fe Fe Fe Fe Fe