data_Si2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   19.92
_cell_angle_beta   19.92
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiMo
_chemical_formula_sum   'Si2 Ni1 Mo1'
_cell_volume   52.61
_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  Si2  1  0.0  0.0  0.05  1.0
  Si  Si3  1  0.0  0.0  0.56  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.8  1.0

data_Si2NiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.78
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2NiMo
_chemical_formula_sum   'Si4 Ni2 Mo2'
_cell_volume   105.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.44  1.0
  Si  Si1  2  0.0  0.0  0.95  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.2  1.0

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