data_SiNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   132.28
_cell_angle_beta   132.28
_cell_angle_gamma   69.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiMo2
_chemical_formula_sum   'Si1 Ni1 Mo2'
_cell_volume   54.47
_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  Ni2  1  0.0  0.0  0.83  1.0
  Mo  Mo0  1  0.89  0.0  0.91  1.0
  Mo  Mo1  1  0.0  0.89  0.91  1.0

data_SiNiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   124.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiNiMo2
_chemical_formula_sum   'Si2 Ni2 Mo4'
_cell_volume   108.94
_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  0.0  1.0
  Ni  Ni1  2  0.17  0.0  0.17  1.0
  Mo  Mo2  4  0.03  0.06  0.97  1.0

Si Ni Mo Mo