data_BaTcRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92
_cell_length_b   9.92
_cell_length_c   9.92
_cell_angle_alpha   17.36
_cell_angle_beta   17.36
_cell_angle_gamma   17.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcRh2
_chemical_formula_sum   'Ba1 Tc1 Rh2'
_cell_volume   75.88
_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  0.65  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.74  1.0
  Rh  Rh2  1  0.0  0.0  0.56  1.0

data_BaTcRh2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   2.99
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTcRh2
_chemical_formula_sum   'Ba2 Tc2 Rh4'
_cell_volume   151.75
_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  0.35  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Rh  Rh2  2  0.0  0.0  0.26  1.0
  Rh  Rh3  2  0.0  0.0  0.44  1.0

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