data_BaZr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   139.91
_cell_angle_beta   128.44
_cell_angle_gamma   67.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Sn
_chemical_formula_sum   'Ba1 Zr2 Sn1'
_cell_volume   112.29
_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  0.07  1.0
  Zr  Zr2  1  0.0  0.65  0.85  1.0
  Zr  Zr3  1  0.09  0.0  0.22  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0

data_BaZr2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   5.3
_cell_length_c   6.09
_cell_angle_alpha   115.78
_cell_angle_beta   110.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Sn
_chemical_formula_sum   'Ba1 Zr2 Sn1'
_cell_volume   112.29
_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  0.93  0.93  0.93  1.0
  Zr  Zr1  1  0.15  0.8  0.8  1.0
  Zr  Zr2  1  0.87  0.78  0.87  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

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