data_[Ca3Ni6B3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.2926]
_cell_length_b [5.2926]
_cell_length_c [6.7345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [CaNi2B]
_chemical_formula_sum '[Ca3 Ni6 B3]'
_cell_volume [163.3689]
_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
[
  Ca  Ca0  3  0.0000  0.5000  0.1667  1.0
  Ni  Ni1  6  0.1364  0.2728  0.5000  1.0
  B  B2  3  0.0000  0.5000  0.6667  1.0
]