data_[V2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [18.7698]
_cell_length_b [4.0330]
_cell_length_c [12.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [VCuSe3]
_chemical_formula_sum '[V2 Cu2 Se6]'
_cell_volume [941.4576]
_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
[
  V  V0  2  0.5000  0.0000  0.8588  1
  Cu  Cu1  2  0.5000  0.0000  0.0677  1
  Se  Se2  4  0.3996  0.0000  0.9590  1
  Se  Se3  2  0.5000  0.0000  0.2545  1
]