data_FeSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   2.72
_cell_angle_alpha   97.81
_cell_angle_beta   97.81
_cell_angle_gamma   114.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   55.92
_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  0.61  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.97  0.97  0.32  1.0
  Mo  Mo2  1  0.97  0.03  0.32  1.0

data_FeSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   114.52
_cell_angle_beta   97.81
_cell_angle_gamma   97.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   55.92
_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  0.0  0.61  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.32  0.97  0.97  1.0
  Mo  Mo3  1  0.32  0.97  0.03  1.0

Fe Si Mo Mo