data_[Cr2Fe2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.9252]
_cell_length_b [2.7756]
_cell_length_c [6.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrFeSi]
_chemical_formula_sum '[Cr2 Fe2 Si2]'
_cell_volume [66.7182]
_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
[
  Cr  Cr0  2  0.2488  0.7500  0.5032  1
  Fe  Fe1  2  0.3276  0.2500  0.8229  1
  Si  Si2  2  0.1636  0.2500  0.1688  1
]