data_[Cu2W2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6290]
_cell_length_b [3.3186]
_cell_length_c [5.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuWSe]
_chemical_formula_sum '[Cu2 W2 Se2]'
_cell_volume [100.9290]
_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
[
  Cu  Cu0  2  0.0706  0.2500  0.8717  1
  W  W1  2  0.4318  0.7500  0.1454  1
  Se  Se2  2  0.2717  0.7500  0.5646  1
]