data_BaZr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.47
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   95.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Rh
_chemical_formula_sum   'Ba1 Zr2 Rh1'
_cell_volume   103.16
_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  0.62  0.0  0.23  1.0
  Zr  Zr2  1  0.5  0.74  0.42  1.0
  Zr  Zr3  1  0.26  0.74  0.04  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0

data_BaZr2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.51
_cell_length_c   8.49
_cell_angle_alpha   95.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Rh
_chemical_formula_sum   'Ba1 Zr2 Rh1'
_cell_volume   103.16
_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  0.38  0.77  1.0
  Zr  Zr1  1  0.26  0.5  0.58  1.0
  Zr  Zr2  1  0.26  0.74  0.96  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

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