data_[Cr3Fe3As3]
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 [P-62m]
_cell_length_a [6.0693]
_cell_length_b [6.0693]
_cell_length_c [3.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CrFeAs]
_chemical_formula_sum '[Cr3 Fe3 As3]'
_cell_volume [117.5237]
_cell_formula_units_Z [3]
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  3  0.0000  0.4126  0.0000  1.0
  Fe  Fe1  3  0.0000  0.7535  0.5000  1.0
  As  As2  2  0.3333  0.6667  0.5000  1.0
  As  As3  1  0.0000  0.0000  0.0000  1.0
]