data_[Lu4Cu8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1133]
_cell_length_b [3.9302]
_cell_length_c [6.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuCu2Se3]
_chemical_formula_sum '[Lu4 Cu8 Se12]'
_cell_volume [541.3083]
_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  4  0.1518  0.5000  0.0213  1.0
  Cu  Cu1  4  0.0465  0.0000  0.1677  1.0
  Cu  Cu2  4  0.2081  0.5000  0.4290  1.0
  Se  Se3  4  0.0758  0.0000  0.8310  1.0
  Se  Se4  4  0.0876  0.5000  0.3525  1.0
  Se  Se5  4  0.2458  0.0000  0.2280  1.0
]