data_Cr2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   139.52
_cell_angle_beta   132.15
_cell_angle_gamma   64.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiB
_chemical_formula_sum   'Cr2 Ni1 B1'
_cell_volume   39.52
_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  0.51  0.0  0.78  1.0
  Cr  Cr2  1  0.0  0.77  0.91  1.0
  Ni  Ni3  1  0.0  0.0  0.69  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cr2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.54
_cell_length_c   4.37
_cell_angle_alpha   113.93
_cell_angle_beta   110.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiB
_chemical_formula_sum   'Cr2 Ni1 B1'
_cell_volume   39.52
_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  0.78  0.27  1.0
  Cr  Cr1  1  0.23  0.14  0.14  1.0
  Ni  Ni2  1  0.0  0.69  0.69  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Cr Cr Ni B