data_Tc2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   132.18
_cell_angle_beta   132.18
_cell_angle_gamma   69.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PSe
_chemical_formula_sum   'Tc2 P1 Se1'
_cell_volume   59.03
_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  Tc2  1  0.0  0.0  0.92  1.0
  Tc  Tc3  1  0.0  0.94  0.96  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.94  0.0  0.96  1.0

data_Tc2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.79
_cell_angle_alpha   113.91
_cell_angle_beta   113.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PSe
_chemical_formula_sum   'Tc2 P1 Se1'
_cell_volume   59.03
_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  0.02  0.96  0.02  1.0
  Tc  Tc1  1  0.92  0.92  0.92  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.96  0.02  0.02  1.0

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