data_Cr2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.99
_cell_angle_alpha   114.96
_cell_angle_beta   114.96
_cell_angle_gamma   30.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiB
_chemical_formula_sum   'Cr2 Ni1 B1'
_cell_volume   39.86
_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
  Cr  Cr1  1  0.28  0.0  0.17  1.0
  Cr  Cr2  1  0.89  0.0  0.65  1.0
  Ni  Ni3  1  0.3  0.0  0.66  1.0
  B  B0  1  0.4  0.0  0.9  1.0

data_Cr2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   3.99
_cell_length_c   4.66
_cell_angle_alpha   114.96
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiB
_chemical_formula_sum   'Cr2 Ni1 B1'
_cell_volume   39.86
_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
  Cr  Cr0  1  0.0  0.17  0.28  1.0
  Cr  Cr1  1  0.0  0.65  0.89  1.0
  Ni  Ni2  1  0.0  0.66  0.3  1.0
  B  B3  1  0.0  0.9  0.4  1.0

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