data_TcP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   4.27
_cell_length_c   4.19
_cell_angle_alpha   90.0
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP2Se
_chemical_formula_sum   'Tc1 P2 Se1'
_cell_volume   66.54
_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  0.85  0.14  0.82  1.0
  P  P0  1  0.82  0.0  0.08  1.0
  P  P1  1  0.4  0.14  0.3  1.0
  Se  Se2  1  0.64  0.0  0.66  1.0

data_TcP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.19
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP2Se
_chemical_formula_sum   'Tc1 P2 Se1'
_cell_volume   66.54
_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  0.15  0.18  0.86  1.0
  P  P1  1  0.18  0.92  0.0  1.0
  P  P2  1  0.6  0.7  0.86  1.0
  Se  Se3  1  0.36  0.34  0.0  1.0

Tc P P Se