data_SiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   2.62
_cell_angle_alpha   102.59
_cell_angle_beta   102.59
_cell_angle_gamma   118.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Mo
_chemical_formula_sum   'Si1 Ni2 Mo1'
_cell_volume   50.7
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.7  0.88  0.18  1.0
  Ni  Ni2  1  0.7  0.12  0.18  1.0
  Mo  Mo0  1  0.52  0.0  0.0  1.0

data_SiNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.59
_cell_length_c   4.93
_cell_angle_alpha   115.95
_cell_angle_beta   102.59
_cell_angle_gamma   95.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Mo
_chemical_formula_sum   'Si1 Ni2 Mo1'
_cell_volume   50.7
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.06  0.88  0.58  1.0
  Ni  Ni2  1  0.31  0.12  0.82  1.0
  Mo  Mo3  1  0.0  0.0  0.52  1.0

Si Ni Ni Mo