data_TcSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSe3
_chemical_formula_sum   'Tc1 Se3'
_cell_volume   74.35
_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  0.58  0.0  0.0  1.0
  Se  Se0  1  0.29  0.87  0.69  1.0
  Se  Se1  1  0.29  0.13  0.69  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   117.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSe3
_chemical_formula_sum   'Tc1 Se3'
_cell_volume   74.35
_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  Tc0  1  0.0  0.58  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.69  0.29  0.87  1.0
  Se  Se3  1  0.69  0.29  0.13  1.0

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