data_Fe2CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.09
_cell_angle_alpha   131.66
_cell_angle_beta   131.66
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoB
_chemical_formula_sum   'Fe2 Co1 B1'
_cell_volume   37.29
_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
  Fe  Fe2  1  0.0  0.0  0.33  1.0
  Fe  Fe3  1  0.0  0.67  0.67  1.0
  Co  Co1  1  0.67  0.0  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Fe2CoB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   4.09
_cell_angle_alpha   114.17
_cell_angle_beta   114.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoB
_chemical_formula_sum   'Fe2 Co1 B1'
_cell_volume   37.29
_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
  Fe  Fe0  1  0.33  0.33  0.33  1.0
  Fe  Fe1  1  0.99  0.67  0.99  1.0
  Co  Co2  1  0.67  0.99  0.99  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Fe Fe Co B
Fe Fe Co B 0 3 o o o 1 3 o + + 2 3 + o + 