data_Ca2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   8.51
_cell_angle_alpha   119.82
_cell_angle_beta   119.82
_cell_angle_gamma   31.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe
_chemical_formula_sum   'Ca4 Fe2'
_cell_volume   182.44
_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  0.76  0.0  0.85  1.0
  Ca  Ca1  1  0.48  0.0  0.38  1.0
  Ca  Ca2  1  0.42  0.0  0.91  1.0
  Ca  Ca3  1  0.14  0.0  0.44  1.0
  Fe  Fe4  1  0.03  0.0  0.12  1.0
  Fe  Fe5  1  0.88  0.0  0.17  1.0

data_Ca2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.76
_cell_length_b   6.91
_cell_length_c   7.86
_cell_angle_alpha   70.06
_cell_angle_beta   76.14
_cell_angle_gamma   74.2
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Fe
_chemical_formula_sum   'Ca4 Fe2'
_cell_volume   182.44
_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  0.0  0.21  0.76  1.0
  Ca  Ca1  2  0.0  0.4  0.3  1.0
  Fe  Fe2  2  0.0  0.4  0.02  1.0

Ca Ca Ca Ca Fe Fe