data_[Cr2Fe6As6]
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 [Cm]
_cell_length_a [12.0779]
_cell_length_b [4.0000]
_cell_length_c [18.2528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr(FeAs)3]
_chemical_formula_sum '[Cr2 Fe6 As6]'
_cell_volume [881.8269]
_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  0.0127  0.5000  0.4686  1
  Fe  Fe1  2  0.2298  0.5000  0.5173  1
  Fe  Fe2  2  0.3032  0.0000  0.4641  1
  Fe  Fe3  2  0.4271  0.5000  0.5336  1
  As  As4  2  0.1179  0.0000  0.5210  1
  As  As5  2  0.3742  0.5000  0.4086  1
  As  As6  2  0.3796  0.0000  0.5868  1
]