data_FeSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   3.96
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   93.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   54.7
_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  0.83  0.0  0.54  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.1  0.98  0.8  1.0
  Mo  Mo2  1  0.27  0.98  0.27  1.0

data_FeSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.96
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   93.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   54.7
_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  0.83  0.0  0.54  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.1  0.98  0.8  1.0
  Mo  Mo3  1  0.27  0.98  0.27  1.0

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