data_[Lu1Cu3Se3]
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 [Pm]
_cell_length_a [4.1556]
_cell_length_b [8.2070]
_cell_length_c [19.8327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Lu(CuSe)3]
_chemical_formula_sum '[Lu1 Cu3 Se3]'
_cell_volume [676.3983]
_cell_formula_units_Z [1]
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  1  0.2943  0.5000  0.5877  1
  Cu  Cu1  2  0.8006  0.3469  0.4877  1
  Cu  Cu2  1  0.3099  0.5000  0.3535  1
  Se  Se3  2  0.7938  0.2647  0.5972  1
  Se  Se4  1  0.8098  0.5000  0.3889  1
]