data_Sm2TlBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   7.83
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2TlBr5
_chemical_formula_sum   'Sm8 Tl4 Br20'
_cell_volume   962.11
_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
  Sm  Sm0  1  0.73  0.38  0.11  1.0
  Sm  Sm1  1  0.03  0.45  0.26  1.0
  Sm  Sm2  1  0.81  0.47  0.94  1.0
  Sm  Sm3  1  0.95  0.36  0.43  1.0
  Sm  Sm4  1  0.74  0.58  0.53  1.0
  Sm  Sm5  1  0.02  0.25  0.84  1.0
  Sm  Sm6  1  0.23  0.67  0.15  1.0
  Sm  Sm7  1  0.53  0.16  0.22  1.0
  Tl  Tl8  1  0.28  0.6  0.16  1.0
  Tl  Tl9  1  0.48  0.23  0.21  1.0
  Tl  Tl10  1  0.26  0.68  0.9  1.0
  Tl  Tl11  1  0.5  0.14  0.47  1.0
  Br  Br12  1  0.11  0.18  0.86  1.0
  Br  Br13  1  0.64  0.65  0.51  1.0
  Br  Br14  1  0.43  0.26  0.2  1.0
  Br  Br15  1  0.33  0.57  0.17  1.0
  Br  Br16  1  0.97  0.77  0.05  1.0
  Br  Br17  1  0.79  0.06  0.32  1.0
  Br  Br18  1  0.57  0.69  0.0  1.0
  Br  Br19  1  0.18  0.14  0.37  1.0
  Br  Br20  1  0.84  0.53  0.32  1.0
  Br  Br21  1  0.92  0.3  0.05  1.0
  Br  Br22  1  0.71  0.61  0.73  1.0
  Br  Br23  1  0.05  0.21  0.64  1.0
  Br  Br24  1  0.02  0.58  0.71  1.0
  Br  Br25  1  0.74  0.25  0.66  1.0
  Br  Br26  1  0.52  0.66  0.35  1.0
  Br  Br27  1  0.24  0.17  0.02  1.0
  Br  Br28  1  0.45  0.32  0.95  1.0
  Br  Br29  1  0.3  0.51  0.42  1.0
  Br  Br30  1  0.09  0.24  0.11  1.0
  Br  Br31  1  0.67  0.59  0.26  1.0

data_Sm2TlBr5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.83
_cell_length_b   9.19
_cell_length_c   13.38
_cell_angle_alpha   91.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sm2TlBr5
_chemical_formula_sum   'Sm8 Tl4 Br20'
_cell_volume   962.11
_cell_formula_units_Z   4
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
  Sm  Sm0  2  0.25  0.65  0.53  1.0
  Sm  Sm1  2  0.33  0.14  0.15  1.0
  Sm  Sm2  2  0.45  0.07  0.74  1.0
  Sm  Sm3  2  0.47  0.85  0.43  1.0
  Tl  Tl4  2  0.23  0.62  0.79  1.0
  Tl  Tl5  2  0.32  0.6  0.53  1.0
  Br  Br6  2  0.14  0.91  0.63  1.0
  Br  Br7  2  0.23  0.31  0.68  1.0
  Br  Br8  2  0.25  0.36  0.34  1.0
  Br  Br9  2  0.26  0.24  0.17  1.0
  Br  Br10  2  0.3  0.17  0.95  1.0
  Br  Br11  2  0.32  0.21  0.42  1.0
  Br  Br12  2  0.34  0.86  0.98  1.0
  Br  Br13  2  0.35  0.55  0.51  1.0
  Br  Br14  2  0.39  0.04  0.36  1.0
  Br  Br15  2  0.41  0.58  0.26  1.0

Sm Sm Sm Sm Sm Sm Sm Sm Tl Tl Tl Tl Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br