data_TcSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSnSe2
_chemical_formula_sum   'Tc1 Sn1 Se2'
_cell_volume   83.64
_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  Tc3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.43  1.0
  Se  Se0  1  0.54  0.54  0.54  1.0
  Se  Se1  1  0.54  0.54  0.31  1.0

data_TcSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcSnSe2
_chemical_formula_sum   'Tc2 Sn2 Se4'
_cell_volume   167.28
_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  0.0  1.0
  Sn  Sn1  2  0.0  0.0  0.43  1.0
  Se  Se2  2  0.04  0.5  0.31  1.0
  Se  Se3  2  0.04  0.5  0.54  1.0

Tc Sn Se Se
Tc Sn Se Se 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o o 