data_[Lu4Cr4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8585]
_cell_length_b [11.3164]
_cell_length_c [3.3853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LuCrB4]
_chemical_formula_sum '[Lu4 Cr4 B16]'
_cell_volume [224.4356]
_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
[
  Lu  Lu0  4  0.1257  0.8494  0.0000  1
  Cr  Cr1  4  0.1232  0.5798  0.0000  1
  B  B2  4  0.0242  0.3071  0.5000  1
  B  B3  4  0.1141  0.4525  0.5000  1
  B  B4  4  0.1352  0.0324  0.5000  1
  B  B5  4  0.2171  0.1847  0.5000  1
]