data_ThTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   4.41
_cell_length_c   27.32
_cell_angle_alpha   90.0
_cell_angle_beta   97.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTe3
_chemical_formula_sum   'Th2 Te6'
_cell_volume   747.04
_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
  Th  Th0  1  0.29  0.25  0.56  1.0
  Th  Th1  1  0.71  0.75  0.44  1.0
  Te  Te2  1  0.55  0.75  0.63  1.0
  Te  Te3  1  0.76  0.25  0.52  1.0
  Te  Te4  1  0.24  0.75  0.48  1.0
  Te  Te5  1  0.1  0.75  0.63  1.0
  Te  Te6  1  0.45  0.25  0.37  1.0
  Te  Te7  1  0.9  0.25  0.37  1.0

Th Th Te Te Te Te Te Te 0 4 o - o 0 4 o o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 1 6 o o o 1 6 o + o 1 4 o o o 1 4 + o o 1 7 o o o 1 7 o + o 1 3 o o o 1 3 o + o 2 5 o o o 2 5 + o o 2 3 o + o 2 3 o o o 3 4 + - o 3 4 + o o 3 5 + - o 3 5 + o o 4 7 - o o 4 7 - + o 4 6 o o o 4 6 o + o 6 7 - o o 6 7 o o o 
data_ThTe3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.26
_cell_length_b   4.41
_cell_length_c   27.2
_cell_angle_alpha   90.0
_cell_angle_beta   95.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ThTe3
_chemical_formula_sum   'Th2 Te6'
_cell_volume   747.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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
  Th  Th0  2  0.28  0.25  0.56  1.0
  Te  Te1  2  0.08  0.75  0.63  1.0
  Te  Te2  2  0.24  0.75  0.48  1.0
  Te  Te3  2  0.47  0.25  0.37  1.0
