data_BaZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ru
_chemical_formula_sum   'Ba1 Zr2 Ru1'
_cell_volume   103.77
_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  0.54  1.0
  Zr  Zr2  1  0.35  0.0  0.5  1.0
  Zr  Zr3  1  0.35  0.0  0.58  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_BaZr2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZr2Ru
_chemical_formula_sum   'Ba1 Zr2 Ru1'
_cell_volume   103.83
_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  0.54  1.0
  Zr  Zr1  1  0.35  0.0  0.5  1.0
  Zr  Zr2  1  0.35  0.0  0.58  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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