data_VNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   134.75
_cell_angle_beta   134.75
_cell_angle_gamma   65.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNi2B
_chemical_formula_sum   'V1 Ni2 B1'
_cell_volume   40.49
_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
  V  V3  1  0.0  0.0  0.64  1.0
  Ni  Ni1  1  0.67  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.67  0.82  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_VNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   122.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VNi2B
_chemical_formula_sum   'V2 Ni4 B2'
_cell_volume   80.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  V  V0  2  0.36  0.0  0.36  1.0
  Ni  Ni1  4  0.02  0.17  0.85  1.0
  B  B2  2  0.0  0.0  0.0  1.0

V Ni Ni B
V Ni Ni B 0 3 o o + 1 3 + o + 2 3 o + + 