data_BaZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   5.69
_cell_angle_alpha   90.24
_cell_angle_beta   90.24
_cell_angle_gamma   28.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSn2
_chemical_formula_sum   'Ba1 Zr1 Sn2'
_cell_volume   121.18
_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  0.99  0.0  0.75  1.0
  Zr  Zr3  1  0.34  0.0  0.52  1.0
  Sn  Sn1  1  0.57  0.0  0.63  1.0
  Sn  Sn2  1  0.14  0.0  0.64  1.0

data_BaZrSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.69
_cell_length_c   6.63
_cell_angle_alpha   90.24
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSn2
_chemical_formula_sum   'Ba1 Zr1 Sn2'
_cell_volume   121.18
_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  0.75  0.99  1.0
  Zr  Zr1  1  0.0  0.52  0.34  1.0
  Sn  Sn2  1  0.0  0.63  0.57  1.0
  Sn  Sn3  1  0.0  0.64  0.14  1.0

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