data_[Ce4V4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  V  1.6300  1.3500  0.7775
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0145]
_cell_length_b [11.6489]
_cell_length_c [3.5781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CeVB4]
_chemical_formula_sum '[Ce4 V4 B16]'
_cell_volume [250.6911]
_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
[
  Ce  Ce0  4  0.1244  0.1509  0.0000  1
  V  V1  4  0.1257  0.4178  0.0000  1
  B  B2  4  0.0246  0.6906  0.5000  1
  B  B3  4  0.1129  0.5461  0.5000  1
  B  B4  4  0.1377  0.9670  0.5000  1
  B  B5  4  0.2184  0.8155  0.5000  1
]