data_BaNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiSn2
_chemical_formula_sum   'Ba1 Ni1 Sn2'
_cell_volume   99.26
_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
  Ba  Ba0  1  0.0  0.0  0.09  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.39  0.0  0.46  1.0
  Sn  Sn3  1  0.39  0.0  0.72  1.0

data_BaNiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiSn2
_chemical_formula_sum   'Ba1 Ni1 Sn2'
_cell_volume   99.26
_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
  Ba  Ba0  1  0.0  0.0  0.09  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.39  0.0  0.46  1.0
  Sn  Sn3  1  0.39  0.0  0.72  1.0

Ba Ni Sn Sn
Ba Ni Sn Sn 0 1 o o o 2 3 o o o 