data_CrFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.5
_cell_length_b   2.5
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2B
_chemical_formula_sum   'Cr1 Fe2 B1'
_cell_volume   38.16
_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  0.25  0.25  0.32  1.0
  Fe  Fe2  1  0.0  0.0  0.09  1.0
  Fe  Fe3  1  0.25  0.25  0.81  1.0
  B  B0  1  0.0  0.0  0.9  1.0

data_CrFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFe2B
_chemical_formula_sum   'Cr2 Fe4 B2'
_cell_volume   76.32
_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  0.25  0.0  0.32  1.0
  Fe  Fe1  2  0.0  0.0  0.09  1.0
  Fe  Fe2  2  0.25  0.0  0.81  1.0
  B  B3  2  0.0  0.0  0.9  1.0

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