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 [6.8482]
_cell_length_b [7.6105]
_cell_length_c [7.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuSe2]
_chemical_formula_sum '[La4 Cu4 Se8]'
_cell_volume [375.8945]
_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  0.3084  0.0491  0.2014  1.0
  Cu  Cu1  4  0.0671  0.6611  0.0449  1.0
  Se  Se2  4  0.0943  0.1129  0.7787  1.0
  Se  Se3  4  0.4116  0.7256  0.0011  1.0
]