data_CrFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   147.98
_cell_angle_beta   147.98
_cell_angle_gamma   45.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeB
_chemical_formula_sum   'Cr1 Fe1 B1'
_cell_volume   27.09
_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  0.0  0.0  0.92  1.0
  Fe  Fe2  1  0.0  0.0  0.41  1.0
  B  B0  1  0.0  0.0  0.12  1.0

data_CrFeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   112.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFeB
_chemical_formula_sum   'Cr2 Fe2 B2'
_cell_volume   54.18
_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
  Cr  Cr0  2  0.42  0.5  0.92  1.0
  Fe  Fe1  2  0.41  0.0  0.41  1.0
  B  B2  2  0.12  0.0  0.12  1.0

Cr Fe B
Cr Fe B 0 2 o o + 1 2 o o o 