data_LaTm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTm3
_chemical_formula_sum   'La2 Tm6'
_cell_volume   258.43
_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
  La  La0  1  0.62  0.09  0.28  1.0
  La  La1  1  0.0  0.18  0.43  1.0
  Tm  Tm2  1  0.46  0.03  0.43  1.0
  Tm  Tm3  1  0.78  0.03  0.43  1.0
  Tm  Tm4  1  0.62  0.21  0.43  1.0
  Tm  Tm5  1  0.16  0.24  0.28  1.0
  Tm  Tm6  1  0.84  0.24  0.28  1.0
  Tm  Tm7  1  0.0  0.05  0.28  1.0

data_LaTm3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.7
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaTm3
_chemical_formula_sum   'La2 Tm6'
_cell_volume   258.43
_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
  La  La0  2  0.07  0.69  0.04  1.0
  Tm  Tm1  2  0.07  0.15  0.89  1.0
  Tm  Tm2  2  0.07  0.31  0.08  1.0
  Tm  Tm3  2  0.07  0.47  0.89  1.0

La La Tm Tm Tm Tm Tm Tm
La La Tm Tm Tm Tm Tm Tm 0 2 o o o 0 4 o o o 0 6 o o o 0 3 o o o 1 3 - o o 1 7 o o o 1 5 o o o 1 6 - o o 2 4 o o o 3 6 o o o 3 7 + o o 4 6 o o o 5 7 o o o 