data_Tc2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2TeSe
_chemical_formula_sum   'Tc2 Te1 Se1'
_cell_volume   66.5
_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  Tc1  1  0.0  0.27  0.61  1.0
  Tc  Tc2  1  0.27  0.0  0.61  1.0
  Te  Te3  1  0.27  0.27  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Tc2TeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tc2TeSe
_chemical_formula_sum   'Tc4 Te2 Se2'
_cell_volume   133.0
_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  4  0.14  0.14  0.61  1.0
  Te  Te1  2  0.27  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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