data_SiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Mo
_chemical_formula_sum   'Si1 Ni2 Mo1'
_cell_volume   50.19
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.27  0.13  0.33  1.0
  Ni  Ni2  1  0.27  0.87  0.33  1.0
  Mo  Mo0  1  0.53  0.0  0.0  1.0

data_SiNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   111.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Mo
_chemical_formula_sum   'Si1 Ni2 Mo1'
_cell_volume   50.19
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.33  0.27  0.87  1.0
  Ni  Ni2  1  0.33  0.27  0.13  1.0
  Mo  Mo3  1  -0.0  0.53  0.0  1.0

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