data_TcSnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   20.5
_cell_angle_beta   20.5
_cell_angle_gamma   20.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSnTe2
_chemical_formula_sum   'Tc1 Sn1 Te2'
_cell_volume   101.04
_cell_formula_units_Z   1
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  Tc1  1  0.0  0.0  0.62  1.0
  Sn  Sn0  1  0.0  0.0  0.02  1.0
  Te  Te2  1  0.0  0.0  0.73  1.0
  Te  Te3  1  0.0  0.0  0.79  1.0

data_TcSnTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   3.49
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcSnTe2
_chemical_formula_sum   'Tc2 Sn2 Te4'
_cell_volume   202.07
_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+1/2, y+1/2, z'
  4  'x+1/2, -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
  Tc  Tc0  2  0.0  0.0  0.38  1.0
  Sn  Sn1  2  0.0  0.0  0.98  1.0
  Te  Te2  2  0.0  0.0  0.21  1.0
  Te  Te3  2  0.0  0.0  0.27  1.0

Tc Sn Te Te
Tc Sn Te Te 0 2 o o o 1 3 o o - 2 3 o o o 