data_GaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   36.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNi2B
_chemical_formula_sum   'Ga1 Ni2 B1'
_cell_volume   44.13
_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
  Ga  Ga1  1  0.88  0.0  0.62  1.0
  Ni  Ni2  1  0.0  0.0  0.12  1.0
  Ni  Ni3  1  0.88  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.49  1.0

data_GaNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.75
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   108.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNi2B
_chemical_formula_sum   'Ga1 Ni2 B1'
_cell_volume   44.13
_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
  Ga  Ga0  1  0.38  0.88  0.38  1.0
  Ni  Ni1  1  0.06  0.88  0.06  1.0
  Ni  Ni2  1  0.88  0.0  0.88  1.0
  B  B3  1  0.51  0.0  0.51  1.0

Ga Ni Ni B
Ga Ni Ni B 0 3 + o o 1 2 - o - 