data_BaZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   5.06
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2Sn
_chemical_formula_sum   'Ba1 Zn2 Sn1'
_cell_volume   124.88
_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  0.53  0.66  1.0
  Zn  Zn2  1  0.32  0.0  0.4  1.0
  Zn  Zn3  1  0.32  0.0  0.92  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0

data_BaZn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   5.06
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2Sn
_chemical_formula_sum   'Ba1 Zn2 Sn1'
_cell_volume   124.88
_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  0.53  0.66  1.0
  Zn  Zn1  1  0.32  0.0  0.4  1.0
  Zn  Zn2  1  0.32  0.0  0.92  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

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