data_CoNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   128.58
_cell_angle_beta   128.58
_cell_angle_gamma   75.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2B
_chemical_formula_sum   'Co1 Ni2 B1'
_cell_volume   37.97
_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  0.73  0.0  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.16  1.0
  Ni  Ni3  1  0.0  0.73  0.58  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CoNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   4.0
_cell_angle_alpha   115.71
_cell_angle_beta   115.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2B
_chemical_formula_sum   'Co1 Ni2 B1'
_cell_volume   37.97
_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  Co0  1  0.42  0.0  0.16  1.0
  Ni  Ni1  1  0.16  0.73  0.16  1.0
  Ni  Ni2  1  0.84  0.0  0.84  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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