data_LuNiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiPb
_chemical_formula_sum   'Lu3 Ni3 Pb3'
_cell_volume   182.79
_cell_formula_units_Z   3
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  Lu3  1  0.45  0.0  0.0  1.0
  Lu  Lu4  1  0.5  0.59  0.0  1.0
  Lu  Lu5  1  0.77  0.85  0.0  1.0
  Ni  Ni0  1  0.0  0.3  0.9  1.0
  Ni  Ni1  1  0.72  0.15  0.9  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pb  Pb6  1  0.98  0.0  0.9  1.0
  Pb  Pb7  1  0.73  0.73  0.9  1.0
  Pb  Pb8  1  0.01  0.71  0.9  1.0

data_LuNiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiPb
_chemical_formula_sum   'Lu3 Ni3 Pb3'
_cell_volume   182.79
_cell_formula_units_Z   3
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  0.0  0.45  0.0  1.0
  Lu  Lu1  1  0.0  0.5  0.59  1.0
  Lu  Lu2  1  0.0  0.77  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.9  0.0  0.3  1.0
  Ni  Ni5  1  0.9  0.72  0.15  1.0
  Pb  Pb6  1  0.9  0.01  0.71  1.0
  Pb  Pb7  1  0.9  0.73  0.73  1.0
  Pb  Pb8  1  0.9  0.98  0.0  1.0

Lu Lu Lu Ni Ni Ni Pb Pb Pb
Lu Lu Lu Ni Ni Ni Pb Pb Pb 0 4 o o - 1 7 o o - 2 7 o o - 2 8 + o - 3 4 - o o 3 6 - o o 5 6 - o - 5 8 o - - 6 8 + - o 7 8 + o o 