data_[V1Fe1Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6996]
_cell_length_b [3.3433]
_cell_length_c [6.8066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [VFeSe4]
_chemical_formula_sum '[V1 Fe1 Se4]'
_cell_volume [129.7035]
_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  0.5000  0.5000  0.0000  1
  Fe  Fe1  1  0.0000  0.0000  0.0000  1
  Se  Se2  2  0.1547  0.5000  0.7792  1
  Se  Se3  2  0.3274  0.0000  0.2292  1
]