data_Fe2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   134.12
_cell_angle_beta   134.12
_cell_angle_gamma   66.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiMo
_chemical_formula_sum   'Fe2 Si1 Mo1'
_cell_volume   49.44
_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  0.79  0.0  0.92  1.0
  Fe  Fe1  1  0.0  0.0  0.84  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.79  0.92  1.0

data_Fe2SiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   4.6
_cell_angle_alpha   112.94
_cell_angle_beta   112.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiMo
_chemical_formula_sum   'Fe2 Si1 Mo1'
_cell_volume   49.44
_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  0.08  0.0  0.87  1.0
  Fe  Fe1  1  0.16  0.0  0.16  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.87  0.79  0.87  1.0

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