data_TlTcSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   4.02
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTcSe2
_chemical_formula_sum   'Tl1 Tc1 Se2'
_cell_volume   96.45
_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
  Tl  Tl3  1  0.9  0.01  0.0  1.0
  Tc  Tc2  1  0.9  0.0  0.15  1.0
  Se  Se0  1  0.0  0.01  0.15  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_TlTcSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   4.02
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlTcSe2
_chemical_formula_sum   'Tl1 Tc1 Se2'
_cell_volume   96.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Tl  Tl0  1  0.9  0.0  0.0  1.0
  Tc  Tc1  1  0.9  0.0  0.15  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.15  1.0

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