data_TcAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.81
_cell_angle_alpha   109.46
_cell_angle_beta   109.46
_cell_angle_gamma   105.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAuSe2
_chemical_formula_sum   'Tc1 Au1 Se2'
_cell_volume   84.5
_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
  Au  Au0  1  0.18  0.0  0.0  1.0
  Se  Se1  1  0.59  0.09  0.0  1.0
  Se  Se2  1  0.59  0.91  0.0  1.0

data_TcAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   105.47
_cell_angle_beta   109.46
_cell_angle_gamma   109.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAuSe2
_chemical_formula_sum   'Tc1 Au1 Se2'
_cell_volume   84.5
_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  0.0  0.0  1.0
  Au  Au1  1  0.0  0.18  0.0  1.0
  Se  Se2  1  -0.0  0.59  0.91  1.0
  Se  Se3  1  -0.0  0.59  0.09  1.0

Tc Au Se Se