data_BaY2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Zr
_chemical_formula_sum   'Ba1 Y2 Zr1'
_cell_volume   129.86
_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  0.6  0.0  0.0  1.0
  Y  Y1  1  0.8  0.47  0.78  1.0
  Y  Y2  1  0.8  0.53  0.78  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_BaY2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   109.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Zr
_chemical_formula_sum   'Ba1 Y2 Zr1'
_cell_volume   129.86
_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  0.6  0.0  1.0
  Y  Y1  1  0.78  0.8  0.47  1.0
  Y  Y2  1  0.78  0.8  0.53  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

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