data_[Rb4Lu4Ni4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Lu  1.2700  1.7500  1.0010
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0330]
_cell_length_b [15.4402]
_cell_length_c [10.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbLuNiSe3]
_chemical_formula_sum '[Rb4 Lu4 Ni4 Se12]'
_cell_volume [659.0221]
_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
[
  Rb  Rb0  4  0.0000  0.2541  0.2500  1.0
  Lu  Lu1  4  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  4  0.0000  0.4707  0.7500  1.0
  Se  Se3  8  0.0000  0.3821  0.5652  1.0
  Se  Se4  4  0.0000  0.0570  0.7500  1.0
]