data_CaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   146.45
_cell_angle_beta   132.84
_cell_angle_gamma   59.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe
_chemical_formula_sum   'Ca2 Fe2'
_cell_volume   88.88
_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
  Ca  Ca0  1  0.0  0.63  0.14  1.0
  Ca  Ca1  1  0.75  0.79  0.12  1.0
  Fe  Fe2  1  0.0  0.21  0.35  1.0
  Fe  Fe3  1  0.75  0.21  0.91  1.0

data_CaFe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.49
_cell_length_b   4.84
_cell_length_c   6.05
_cell_angle_alpha   113.58
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaFe
_chemical_formula_sum   'Ca2 Fe2'
_cell_volume   88.88
_cell_formula_units_Z   2
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  0.38  0.59  0.96  1.0
  Fe  Fe1  2  0.41  0.78  0.41  1.0

Ca Ca Fe Fe
Ca Ca Fe Fe 0 1 - o o 2 3 - o - 