data_[La4Cu4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8233]
_cell_length_b [7.6028]
_cell_length_c [7.2396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuSe2]
_chemical_formula_sum '[La4 Cu4 Se8]'
_cell_volume [372.5176]
_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
[
  La  La0  4  0.3080  0.0496  0.2004  1
  Cu  Cu1  4  0.0689  0.6609  0.0491  1
  Se  Se2  4  0.0953  0.1118  0.7772  1
  Se  Se3  4  0.4120  0.7255  0.0005  1
]