data_Co2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.45
_cell_length_b   2.45
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiB
_chemical_formula_sum   'Co2 Ni1 B1'
_cell_volume   36.57
_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
  Co  Co1  1  0.23  0.23  0.79  1.0
  Co  Co2  1  0.0  0.0  0.48  1.0
  Ni  Ni3  1  0.23  0.23  0.34  1.0
  B  B0  1  0.0  0.0  0.6  1.0

data_Co2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2NiB
_chemical_formula_sum   'Co4 Ni2 B2'
_cell_volume   73.13
_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
  Co  Co0  2  0.0  0.0  0.48  1.0
  Co  Co1  2  0.23  0.0  0.79  1.0
  Ni  Ni2  2  0.23  0.0  0.34  1.0
  B  B3  2  0.0  0.0  0.6  1.0

Co Co Ni B
Co Co Ni B 0 3 o o o 1 3 o o o 1 2 o o o 