data_Co2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   19.9
_cell_angle_beta   19.9
_cell_angle_gamma   19.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiB
_chemical_formula_sum   'Co2 Ni1 B1'
_cell_volume   37.73
_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  0.0  0.0  0.55  1.0
  Co  Co2  1  0.0  0.0  0.6  1.0
  Ni  Ni3  1  0.0  0.0  0.57  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Co2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   2.49
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2NiB
_chemical_formula_sum   'Co4 Ni2 B2'
_cell_volume   75.46
_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  0.4  1.0
  Co  Co1  2  0.0  0.0  0.45  1.0
  Ni  Ni2  2  0.0  0.0  0.43  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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