data_ZnNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiSn2
_chemical_formula_sum   'Zn1 Ni1 Sn2'
_cell_volume   78.6
_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  Zn3  1  0.57  0.57  0.49  1.0
  Ni  Ni0  1  0.0  0.0  0.71  1.0
  Sn  Sn1  1  0.57  0.57  0.4  1.0
  Sn  Sn2  1  0.0  0.0  0.36  1.0

data_ZnNiSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnNiSn2
_chemical_formula_sum   'Zn2 Ni2 Sn4'
_cell_volume   157.21
_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  0.07  0.5  0.49  1.0
  Ni  Ni1  2  0.0  0.0  0.71  1.0
  Sn  Sn2  2  0.0  0.0  0.36  1.0
  Sn  Sn3  2  0.07  0.5  0.4  1.0

Zn Ni Sn Sn
Zn Ni Sn Sn 0 2 o o o 0 1 + + o 0 1 + o o 0 1 o + o 0 1 o o o 0 3 + + o 0 3 + o o 0 3 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 1 + o o 1 1 o + o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 