data_NiSn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   136.61
_cell_angle_beta   136.61
_cell_angle_gamma   63.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Os
_chemical_formula_sum   'Ni1 Sn2 Os1'
_cell_volume   68.02
_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  0.49  1.0
  Sn  Sn3  1  0.0  0.95  0.24  1.0
  Os  Os1  1  0.95  0.0  0.24  1.0

data_NiSn2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.27
_cell_angle_alpha   111.69
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Os
_chemical_formula_sum   'Ni1 Sn2 Os1'
_cell_volume   68.02
_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  0.3  0.24  0.3  1.0
  Sn  Sn2  1  0.49  0.49  0.49  1.0
  Os  Os3  1  0.24  0.3  0.3  1.0

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