data_NiSn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   136.91
_cell_angle_beta   114.94
_cell_angle_gamma   81.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Se
_chemical_formula_sum   'Ni1 Sn2 Se1'
_cell_volume   87.38
_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  0.83  0.24  1.0
  Sn  Sn3  1  0.93  0.0  0.75  1.0
  Se  Se1  1  0.0  0.0  0.99  1.0

data_NiSn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   65.06
_cell_angle_beta   68.46
_cell_angle_gamma   68.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Se
_chemical_formula_sum   'Ni1 Sn2 Se1'
_cell_volume   87.38
_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  Sn1  1  0.0  0.07  0.75  1.0
  Sn  Sn2  1  0.83  0.0  0.41  1.0
  Se  Se3  1  0.0  -0.0  0.99  1.0

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