data_[Sm4Lu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Lu  1.2700  1.7500  1.0010
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5357]
_cell_length_b [4.0968]
_cell_length_c [11.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmLuSe3]
_chemical_formula_sum '[Sm4 Lu4 Se12]'
_cell_volume [529.1184]
_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
[
  Sm  Sm0  2  0.0490  0.2500  0.6972  1.0
  Sm  Sm1  2  0.3192  0.7500  0.4968  1.0
  Lu  Lu2  2  0.1579  0.2500  0.0821  1.0
  Lu  Lu3  2  0.4375  0.2500  0.8370  1.0
  Se  Se4  2  0.0820  0.7500  0.9056  1.0
  Se  Se5  2  0.1120  0.2500  0.4638  1.0
  Se  Se6  2  0.1902  0.7500  0.2428  1.0
  Se  Se7  2  0.2626  0.7500  0.7314  1.0
  Se  Se8  2  0.3941  0.2500  0.0607  1.0
  Se  Se9  2  0.4859  0.2500  0.6239  1.0
]