data_TcIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrSe2
_chemical_formula_sum   'Tc1 Ir1 Se2'
_cell_volume   72.13
_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  0.92  1.0
  Ir  Ir0  1  0.44  0.0  0.71  1.0
  Se  Se1  1  0.0  0.0  0.45  1.0
  Se  Se2  1  0.44  0.0  0.06  1.0

data_TcIrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.87
_cell_length_b   4.98
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcIrSe2
_chemical_formula_sum   'Tc2 Ir2 Se4'
_cell_volume   144.25
_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  0.92  1.0
  Ir  Ir1  2  0.44  0.0  0.71  1.0
  Se  Se2  2  0.0  0.0  0.45  1.0
  Se  Se3  2  0.44  0.0  0.06  1.0

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