data_[Ce3V3B3]
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 [P-62m]
_cell_length_a [6.7251]
_cell_length_b [6.7251]
_cell_length_c [3.6928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CeVB]
_chemical_formula_sum '[Ce3 V3 B3]'
_cell_volume [144.6373]
_cell_formula_units_Z [3]
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  3  0.0000  0.4087  0.0000  1
  V  V1  3  0.0000  0.7879  0.5000  1
  B  B2  2  0.3333  0.6667  0.5000  1
  B  B3  1  0.0000  0.0000  0.0000  1
]