data_[V6Fe1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  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 [6.6327]
_cell_length_b [6.6327]
_cell_length_c [3.2022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [V6FeAs2]
_chemical_formula_sum '[V6 Fe1 As2]'
_cell_volume [122.0009]
_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
[
  V  V0  3  0.0000  0.4064  0.5000  1
  V  V1  3  0.0000  0.7507  0.0000  1
  Fe  Fe2  1  0.0000  0.0000  0.5000  1
  As  As3  2  0.3333  0.6667  0.0000  1
]