data_[V1Ni1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0370]
_cell_length_b [3.3979]
_cell_length_c [6.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [VNiSe4]
_chemical_formula_sum '[V1 Ni1 Se4]'
_cell_volume [132.4792]
_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  0.0000  0.5000  0.5000  1
  Ni  Ni1  1  0.5000  0.0000  0.5000  1
  Se  Se2  2  0.2485  0.0000  0.7289  1
  Se  Se3  2  0.2731  0.5000  0.2806  1
]