data_[Lu4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.7568]
_cell_length_b [9.0742]
_cell_length_c [17.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Lu2Se3]
_chemical_formula_sum '[Lu4 Se6]'
_cell_volume [2477.8180]
_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
[
  Lu  Lu0  2  0.4902  0.2499  0.5058  1
  Lu  Lu1  1  0.3538  0.0000  0.3370  1
  Lu  Lu2  1  0.6339  0.5000  0.6701  1
  Se  Se3  2  0.4256  0.2453  0.3356  1
  Se  Se4  2  0.6599  0.2547  0.6142  1
  Se  Se5  1  0.4018  0.0000  0.5068  1
  Se  Se6  1  0.4591  0.5000  0.5748  1
]