data_CaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.52
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe
_chemical_formula_sum   'Ca2 Fe2'
_cell_volume   80.9
_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  0.0  0.3  1.0
  Ca  Ca1  1  0.49  0.76  0.4  1.0
  Fe  Fe2  1  0.49  0.0  0.15  1.0
  Fe  Fe3  1  0.0  0.76  0.55  1.0

data_CaFe
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   3.52
_cell_length_b   2.99
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   CaFe
_chemical_formula_sum   'Ca2 Fe2'
_cell_volume   80.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -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
  Ca  Ca0  2  0.38  0.25  0.05  1.0
  Fe  Fe1  2  0.38  0.75  0.2  1.0

Ca Ca Fe Fe