data_NiSn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   29.43
_cell_angle_beta   29.43
_cell_angle_gamma   29.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Se
_chemical_formula_sum   'Ni1 Sn2 Se1'
_cell_volume   85.12
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.53  1.0
  Sn  Sn3  1  0.0  0.0  0.58  1.0
  Se  Se1  1  0.0  0.0  0.55  1.0

data_NiSn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.74
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiSn2Se
_chemical_formula_sum   'Ni2 Sn4 Se2'
_cell_volume   170.24
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  -0.0  0.0  0.42  1.0
  Sn  Sn2  2  -0.0  0.0  0.47  1.0
  Se  Se3  2  -0.0  0.0  0.45  1.0

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