data_[Cr1Fe1As4]
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 [P2/m]
_cell_length_a [5.4468]
_cell_length_b [2.9164]
_cell_length_c [6.1807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CrFeAs4]
_chemical_formula_sum '[Cr1 Fe1 As4]'
_cell_volume [98.1824]
_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  0.5000  0.5000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  As  As2  2  0.1676  0.0000  0.6438  1.0
  As  As3  2  0.3164  0.5000  0.1285  1.0
]