data_Lu4MgRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   9.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4MgRh
_chemical_formula_sum   'Lu16 Mg4 Rh4'
_cell_volume   609.74
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.04  0.15  0.04  1.0
  Lu  Lu1  1  0.15  0.15  0.15  1.0
  Lu  Lu2  1  0.15  0.04  0.04  1.0
  Lu  Lu3  1  0.04  0.04  0.15  1.0
  Lu  Lu4  1  0.88  0.37  0.37  1.0
  Lu  Lu5  1  0.85  0.37  0.37  1.0
  Lu  Lu6  1  0.37  0.37  0.88  1.0
  Lu  Lu7  1  0.37  0.37  0.85  1.0
  Lu  Lu8  1  0.37  0.85  0.37  1.0
  Lu  Lu9  1  0.37  0.88  0.37  1.0
  Lu  Lu10  1  0.22  0.73  0.73  1.0
  Lu  Lu11  1  0.24  0.73  0.73  1.0
  Lu  Lu12  1  0.73  0.73  0.22  1.0
  Lu  Lu13  1  0.73  0.73  0.24  1.0
  Lu  Lu14  1  0.73  0.24  0.73  1.0
  Lu  Lu15  1  0.73  0.22  0.73  1.0
  Mg  Mg16  1  0.17  0.02  0.17  1.0
  Mg  Mg17  1  0.02  0.02  0.02  1.0
  Mg  Mg18  1  0.02  0.17  0.17  1.0
  Mg  Mg19  1  0.17  0.17  0.02  1.0
  Rh  Rh20  1  0.28  0.45  0.28  1.0
  Rh  Rh21  1  0.45  0.45  0.45  1.0
  Rh  Rh22  1  0.45  0.28  0.28  1.0
  Rh  Rh23  1  0.28  0.28  0.45  1.0

data_Lu4MgRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   23.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu4MgRh
_chemical_formula_sum   'Lu48 Mg12 Rh12'
_cell_volume   1829.21
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Lu  Lu0  9  0.0  0.5  0.77  1.0
  Lu  Lu1  9  0.01  0.51  0.14  1.0
  Lu  Lu2  9  0.04  0.08  0.92  1.0
  Lu  Lu3  9  0.17  0.83  0.1  1.0
  Lu  Lu4  9  0.17  0.83  0.46  1.0
  Lu  Lu5  3  0.0  0.0  0.85  1.0
  Mg  Mg6  9  0.1  0.05  0.88  1.0
  Mg  Mg7  3  0.0  0.0  0.98  1.0
  Rh  Rh8  9  0.06  0.12  0.66  1.0
  Rh  Rh9  3  0.0  0.0  0.55  1.0

Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Mg Mg Mg Mg Rh Rh Rh Rh