data_BaCuRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.04
_cell_angle_alpha   110.66
_cell_angle_beta   110.66
_cell_angle_gamma   59.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuRh2
_chemical_formula_sum   'Ba1 Cu1 Rh2'
_cell_volume   93.01
_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  0.59  0.0  0.72  1.0
  Cu  Cu1  1  0.09  0.0  0.16  1.0
  Rh  Rh2  1  0.0  0.0  0.11  1.0
  Rh  Rh3  1  0.09  0.0  0.29  1.0

data_BaCuRh2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.04
_cell_angle_alpha   69.34
_cell_angle_beta   69.34
_cell_angle_gamma   59.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuRh2
_chemical_formula_sum   'Ba1 Cu1 Rh2'
_cell_volume   93.01
_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  0.41  0.0  0.72  1.0
  Cu  Cu1  1  0.91  0.0  0.16  1.0
  Rh  Rh2  1  0.91  0.0  0.29  1.0
  Rh  Rh3  1  1.0  0.0  0.11  1.0

Ba Cu Rh Rh
Ba Cu Rh Rh 0 3 o o o 0 2 + o + 0 1 + o + 1 2 o o o 1 3 o o o 