data_Lu3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Tl
_chemical_formula_sum   'Lu6 Tl2'
_cell_volume   213.22
_cell_formula_units_Z   2
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  0.95  0.1  1.0
  Lu  Lu1  1  0.67  0.84  0.1  1.0
  Lu  Lu2  1  0.33  0.84  0.1  1.0
  Lu  Lu3  1  0.35  0.86  0.37  1.0
  Lu  Lu4  1  0.69  0.97  0.37  1.0
  Lu  Lu5  1  0.02  0.97  0.37  1.0
  Tl  Tl6  1  0.0  0.87  0.37  1.0
  Tl  Tl7  1  0.35  0.94  0.1  1.0

data_Lu3Tl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.47
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Lu3Tl
_chemical_formula_sum   'Lu6 Tl2'
_cell_volume   213.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.18  0.46  1.0
  Lu  Lu1  2  0.13  0.51  0.57  1.0
  Lu  Lu2  2  0.13  0.84  0.57  1.0
  Tl  Tl3  2  0.13  0.82  0.47  1.0

Lu Lu Lu Lu Lu Lu Tl Tl
Lu Lu Lu Lu Lu Lu Tl Tl 0 6 o o o 0 5 o o o 0 1 - o o 1 4 o o o 2 7 o o o 2 3 o o o 3 7 o o o 3 4 o o o 5 6 o o o 