data_[K2Lu10Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Lu  1.2700  1.7500  1.0010
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.7704]
_cell_length_b [4.0506]
_cell_length_c [9.8661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLu5Se8]
_chemical_formula_sum '[K2 Lu10 Se16]'
_cell_volume [803.7815]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.0000  0.5000  0.0000  1
  Lu  Lu1  4  0.1549  0.5000  0.4556  1
  Lu  Lu2  4  0.2033  0.5000  0.8436  1
  Lu  Lu3  2  0.0000  0.0000  0.5000  1
  Se  Se4  4  0.0774  0.5000  0.6534  1
  Se  Se5  4  0.0803  0.0000  0.3057  1
  Se  Se6  4  0.1666  0.0000  0.9969  1
  Se  Se7  4  0.2312  0.0000  0.6492  1
]