data_Ba2TaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   19.5
_cell_angle_beta   19.5
_cell_angle_gamma   19.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaRh
_chemical_formula_sum   'Ba2 Ta1 Rh1'
_cell_volume   112.09
_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  0.86  1.0
  Ba  Ba1  1  0.0  0.0  0.97  1.0
  Ta  Ta3  1  0.0  0.0  0.42  1.0
  Rh  Rh2  1  0.0  0.0  0.0  1.0

data_Ba2TaRh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   3.55
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaRh
_chemical_formula_sum   'Ba4 Ta2 Rh2'
_cell_volume   224.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.03  1.0
  Ba  Ba1  2  0.0  0.0  0.14  1.0
  Ta  Ta2  2  0.0  0.0  0.58  1.0
  Rh  Rh3  2  0.0  0.0  0.0  1.0

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