data_TcS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.49
_cell_length_c   27.54
_cell_angle_alpha   66.7
_cell_angle_beta   77.79
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcS2
_chemical_formula_sum   'Tc4 S8'
_cell_volume   919.05
_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
  Tc  Tc0  1  0.51  0.29  0.14  1.0
  Tc  Tc1  1  0.06  0.69  0.13  1.0
  Tc  Tc2  1  0.94  0.31  0.14  1.0
  Tc  Tc3  1  0.49  0.71  0.14  1.0
  S  S4  1  0.32  0.17  0.09  1.0
  S  S5  1  0.86  0.15  0.08  1.0
  S  S6  1  0.36  0.67  0.07  1.0
  S  S7  1  0.83  0.7  0.08  1.0
  S  S8  1  0.17  0.3  0.2  1.0
  S  S9  1  0.64  0.33  0.21  1.0
  S  S10  1  0.14  0.85  0.19  1.0
  S  S11  1  0.68  0.83  0.18  1.0

Tc Tc Tc Tc S S S S S S S S 0 4 o o o 0 11 o - o 0 8 o o o 0 1 o o o 0 5 o o o 0 6 o o o 0 9 o o o 0 3 o o o 0 2 o o o 1 8 o o o 1 5 - + o 1 7 - o o 1 11 - o o 1 6 o o o 1 10 o o o 1 3 o o o 2 5 o o o 2 9 o o o 2 3 o o o 2 4 + o o 2 8 + o o 2 10 + - o 2 7 o o o 3 6 o o o 3 9 o o o 3 10 o o o 3 7 o o o 3 4 o + o 3 11 o o o 
data_TcS2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.39
_cell_length_b   6.49
_cell_length_c   25.38
_cell_angle_alpha   85.26
_cell_angle_beta   88.99
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcS2
_chemical_formula_sum   'Tc4 S8'
_cell_volume   919.05
_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
  Tc  Tc0  2  0.06  0.19  0.0  1.0
  Tc  Tc1  2  0.49  0.21  0.0  1.0
  S  S2  2  0.14  0.45  0.95  1.0
  S  S3  2  0.17  0.92  0.94  1.0
  S  S4  2  0.32  0.58  0.05  1.0
  S  S5  2  0.36  0.03  0.07  1.0
