data_[Cr1Fe3As3]
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 [Pmm2]
_cell_length_a [2.8197]
_cell_length_b [19.0540]
_cell_length_c [7.3214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cr(FeAs)3]
_chemical_formula_sum '[Cr1 Fe3 As3]'
_cell_volume [393.3550]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.9618  1
  Fe  Fe1  2  0.5000  0.4387  0.1861  1
  Fe  Fe2  1  0.5000  0.5000  0.6802  1
  As  As3  2  0.5000  0.3936  0.8740  1
  As  As4  1  0.0000  0.5000  0.4080  1
]