data_Zn2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiMo
_chemical_formula_sum   'Zn2 Si1 Mo1'
_cell_volume   59.23
_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
  Zn  Zn2  1  0.64  0.64  0.06  1.0
  Zn  Zn3  1  0.0  0.0  0.33  1.0
  Si  Si1  1  0.0  0.0  0.97  1.0
  Mo  Mo0  1  0.64  0.64  0.88  1.0

data_Zn2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2SiMo
_chemical_formula_sum   'Zn4 Si2 Mo2'
_cell_volume   118.45
_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
  Zn  Zn0  2  0.0  0.0  0.33  1.0
  Zn  Zn1  2  0.14  0.5  0.06  1.0
  Si  Si2  2  0.0  0.0  0.97  1.0
  Mo  Mo3  2  0.14  0.5  0.88  1.0

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