data_[Ni6B1H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.5264]
_cell_length_b [4.5264]
_cell_length_c [4.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ni6BH2]
_chemical_formula_sum '[Ni6 B1 H2]'
_cell_volume [77.4329]
_cell_formula_units_Z [1]
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
[
  Ni  Ni0  6  0.0000  0.3457  0.7465  1
  B  B1  1  0.0000  0.0000  0.0000  1
  H  H2  2  0.3333  0.6667  0.5000  1
]