data_Ba2YZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   4.48
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YZr
_chemical_formula_sum   'Ba2 Y1 Zr1'
_cell_volume   163.69
_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  0.79  0.0  0.5  1.0
  Ba  Ba1  1  0.88  0.24  0.75  1.0
  Y  Y2  1  0.77  0.0  0.24  1.0
  Zr  Zr3  1  0.87  0.24  0.88  1.0

data_Ba2YZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.48
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YZr
_chemical_formula_sum   'Ba2 Y1 Zr1'
_cell_volume   163.69
_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  0.79  0.0  0.5  1.0
  Ba  Ba1  1  0.88  0.24  0.75  1.0
  Y  Y2  1  0.77  0.0  0.24  1.0
  Zr  Zr3  1  0.87  0.24  0.88  1.0

Ba Ba Y Zr