data_CaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   7.57
_cell_angle_alpha   149.35
_cell_angle_beta   149.35
_cell_angle_gamma   43.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2
_chemical_formula_sum   'Ca2 Fe4'
_cell_volume   112.55
_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  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.51  1.0
  Fe  Fe2  1  0.0  0.0  0.18  1.0
  Fe  Fe3  1  0.0  0.0  0.36  1.0
  Fe  Fe4  1  0.0  0.0  0.87  1.0
  Fe  Fe5  1  0.0  0.0  0.67  1.0

data_CaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   111.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2
_chemical_formula_sum   'Ca4 Fe8'
_cell_volume   225.11
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.01  0.5  0.51  1.0
  Fe  Fe2  2  0.17  0.5  0.67  1.0
  Fe  Fe3  2  0.18  0.0  0.18  1.0
  Fe  Fe4  2  0.36  0.0  0.36  1.0
  Fe  Fe5  2  0.37  0.5  0.87  1.0

Ca Ca Fe Fe Fe Fe