data_TcB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   149.74
_cell_angle_beta   149.74
_cell_angle_gamma   43.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Se
_chemical_formula_sum   'Tc1 B2 Se1'
_cell_volume   50.24
_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  0.52  0.71  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.52  0.0  0.71  1.0
  Se  Se2  1  0.0  0.0  0.42  1.0

data_TcB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   5.83
_cell_angle_alpha   105.13
_cell_angle_beta   105.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Se
_chemical_formula_sum   'Tc1 B2 Se1'
_cell_volume   50.24
_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  0.81  0.52  0.81  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.29  0.0  0.81  1.0
  Se  Se3  1  0.58  0.0  0.58  1.0

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