data_LuInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_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   LuInCu
_chemical_formula_sum   'Lu3 In3 Cu3'
_cell_volume   181.38
_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  Lu6  1  0.34  0.0  0.0  1.0
  Lu  Lu7  1  0.54  0.66  0.0  1.0
  Lu  Lu8  1  0.83  0.76  0.0  1.0
  In  In3  1  0.9  0.0  0.91  1.0
  In  In4  1  0.05  0.64  0.91  1.0
  In  In5  1  0.76  0.78  0.91  1.0
  Cu  Cu0  1  0.71  0.14  0.91  1.0
  Cu  Cu1  1  0.0  0.28  0.91  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_LuInCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuInCu
_chemical_formula_sum   'Lu3 In3 Cu3'
_cell_volume   181.38
_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  0.83  0.76  1.0
  Lu  Lu1  1  -0.0  0.34  0.0  1.0
  Lu  Lu2  1  -0.0  0.54  0.66  1.0
  In  In3  1  0.91  0.05  0.64  1.0
  In  In4  1  0.91  0.76  0.78  1.0
  In  In5  1  0.91  0.9  0.0  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.91  0.0  0.28  1.0
  Cu  Cu8  1  0.91  0.71  0.14  1.0

Lu Lu Lu In In In Cu Cu Cu
Lu Lu Lu In In In Cu Cu Cu 0 4 o - - 0 8 o o o 0 6 o o - 1 5 o o - 2 5 o o - 2 4 + o - 3 8 + o + 3 6 o o o 3 7 + o o 4 5 - o o 4 7 o o o 6 7 + o o 7 8 o o + 