data_Ba2YZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YZr
_chemical_formula_sum   'Ba2 Y1 Zr1'
_cell_volume   159.48
_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  0.51  1.0
  Ba  Ba1  1  0.61  0.0  0.35  1.0
  Y  Y2  1  0.0  0.0  0.2  1.0
  Zr  Zr3  1  0.61  0.0  0.2  1.0

data_Ba2YZr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2YZr
_chemical_formula_sum   'Ba2 Y1 Zr1'
_cell_volume   159.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.51  1.0
  Ba  Ba1  1  0.61  0.0  0.35  1.0
  Y  Y2  1  0.0  0.0  0.2  1.0
  Zr  Zr3  1  0.61  0.0  0.2  1.0

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