data_[Zr4V2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1815]
_cell_length_b [3.6951]
_cell_length_c [6.4833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2VSe4]
_chemical_formula_sum '[Zr4 V2 Se8]'
_cell_volume [302.3647]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  4  0.2475  0.5000  0.7310  1.0
  V  V1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.1116  0.0000  0.4428  1.0
  Se  Se3  4  0.1179  0.5000  0.9515  1.0
]