data_TcP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.42
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP2Se
_chemical_formula_sum   'Tc1 P2 Se1'
_cell_volume   60.31
_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  0.21  0.27  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.5  0.0  0.27  1.0
  Se  Se2  1  0.5  0.21  0.0  1.0

data_TcP2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.42
_cell_length_b   3.01
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TcP2Se
_chemical_formula_sum   'Tc1 P2 Se1'
_cell_volume   60.31
_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
  Tc  Tc0  1  0.21  0.0  0.27  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.5  0.27  1.0
  Se  Se3  1  0.21  0.5  0.0  1.0

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