data_V2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   136.43
_cell_angle_beta   136.43
_cell_angle_gamma   63.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeAs
_chemical_formula_sum   'V2 Fe1 As1'
_cell_volume   51.06
_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  V2  1  0.0  0.77  0.03  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.06  1.0
  As  As0  1  0.77  0.0  0.03  1.0

data_V2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.78
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeAs
_chemical_formula_sum   'V2 Fe1 As1'
_cell_volume   51.06
_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  1  0.0  0.0  0.0  1.0
  V  V1  1  0.26  0.03  0.26  1.0
  Fe  Fe2  1  0.06  0.06  0.06  1.0
  As  As3  1  0.03  0.26  0.26  1.0

V V Fe As
V V Fe As 0 2 o + o 0 1 o + o 0 3 - + o 1 2 o o o 1 3 - o o 2 3 - o o 