data_[Lu4Ag4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4138]
_cell_length_b [5.4829]
_cell_length_c [5.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LuAgSe2]
_chemical_formula_sum '[Lu4 Ag4 Se8]'
_cell_volume [381.3296]
_cell_formula_units_Z [4]
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  0.2432  0.5000  0.2519  1.0
  Lu  Lu1  2  0.4887  0.5000  0.9765  1.0
  Ag  Ag2  2  0.0194  0.5000  0.6126  1.0
  Ag  Ag3  2  0.2975  0.0000  0.6796  1.0
  Se  Se4  2  0.0109  0.5000  0.0810  1.0
  Se  Se5  2  0.2179  0.0000  0.1633  1.0
  Se  Se6  2  0.2572  0.5000  0.7577  1.0
  Se  Se7  2  0.4723  0.5000  0.4746  1.0
]