data_Ba2ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   135.51
_cell_angle_beta   135.51
_cell_angle_gamma   64.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrSn
_chemical_formula_sum   'Ba2 Zr1 Sn1'
_cell_volume   136.83
_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  0.48  0.77  1.0
  Ba  Ba1  1  0.48  0.0  0.77  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.54  1.0

data_Ba2ZrSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   122.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ZrSn
_chemical_formula_sum   'Ba4 Zr2 Sn2'
_cell_volume   273.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.26  0.26  0.29  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.0  0.0  0.54  1.0

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