data_[Cr2Fe2As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4755]
_cell_length_b [5.4805]
_cell_length_c [6.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CrFeAs2]
_chemical_formula_sum '[Cr2 Fe2 As4]'
_cell_volume [115.8774]
_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  0.0000  0.2562  0.3022  1.0
  Fe  Fe1  2  0.0000  0.7515  0.1947  1.0
  As  As2  2  0.0000  0.4408  0.9197  1.0
  As  As3  2  0.0000  0.9535  0.5835  1.0
]