data_[Ta2W4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2134]
_cell_length_b [3.1719]
_cell_length_c [5.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaW2Se]
_chemical_formula_sum '[Ta2 W4 Se2]'
_cell_volume [138.6520]
_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
[
  Ta  Ta0  2  0.2255  0.0000  0.6879  1
  W  W1  2  0.0275  0.0000  0.0279  1
  W  W2  2  0.2634  0.5000  0.2016  1
  Se  Se3  2  0.4836  0.0000  0.5826  1
]