data_CrFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   146.38
_cell_angle_beta   129.6
_cell_angle_gamma   61.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2B
_chemical_formula_sum   'Cr1 Fe2 B1'
_cell_volume   37.77
_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  0.9  0.68  1.0
  Fe  Fe2  1  0.0  0.0  0.04  1.0
  Fe  Fe3  1  0.29  0.0  0.18  1.0
  B  B0  1  0.0  0.0  0.77  1.0

data_CrFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   3.81
_cell_length_c   4.47
_cell_angle_alpha   115.2
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2B
_chemical_formula_sum   'Cr1 Fe2 B1'
_cell_volume   37.77
_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  0.32  0.22  0.22  1.0
  Fe  Fe1  1  0.12  0.82  0.12  1.0
  Fe  Fe2  1  0.96  0.96  0.96  1.0
  B  B3  1  0.23  0.23  0.23  1.0

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