data_[Ca2Cr4Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8751]
_cell_length_b [2.9878]
_cell_length_c [5.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCr2Fe]
_chemical_formula_sum '[Ca2 Cr4 Fe2]'
_cell_volume [135.2383]
_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  2  0.0000  0.5000  0.0000  1
  Cr  Cr1  4  0.2116  0.5000  0.6228  1
  Fe  Fe2  2  0.0000  0.0000  0.5000  1
]