data_FeBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   140.31
_cell_angle_beta   140.31
_cell_angle_gamma   57.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBMo2
_chemical_formula_sum   'Fe1 B1 Mo2'
_cell_volume   49.09
_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
  Fe  Fe1  1  0.68  0.0  0.17  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.34  1.0
  Mo  Mo3  1  0.0  0.68  0.17  1.0

data_FeBMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   4.95
_cell_angle_alpha   109.84
_cell_angle_beta   109.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBMo2
_chemical_formula_sum   'Fe1 B1 Mo2'
_cell_volume   49.09
_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
  Fe  Fe0  1  0.17  0.49  0.49  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.34  0.34  0.34  1.0
  Mo  Mo3  1  0.49  0.17  0.49  1.0

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