data_FeSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.42
_cell_angle_alpha   109.94
_cell_angle_beta   109.94
_cell_angle_gamma   31.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   54.2
_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  0.05  0.0  0.91  1.0
  Si  Si3  1  0.72  0.0  0.14  1.0
  Mo  Mo1  1  0.15  0.0  0.24  1.0
  Mo  Mo2  1  0.11  0.0  0.9  1.0

data_FeSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.42
_cell_length_c   4.99
_cell_angle_alpha   109.94
_cell_angle_beta   105.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiMo2
_chemical_formula_sum   'Fe1 Si1 Mo2'
_cell_volume   54.2
_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  0.91  0.05  1.0
  Si  Si1  1  0.0  0.14  0.72  1.0
  Mo  Mo2  1  0.0  0.24  0.15  1.0
  Mo  Mo3  1  0.0  0.9  0.11  1.0

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