data_TcB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Se
_chemical_formula_sum   'Tc1 B2 Se1'
_cell_volume   48.95
_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  0.0  0.29  1.0
  B  B0  1  0.5  0.0  0.85  1.0
  B  B1  1  0.5  0.0  0.74  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcB2Se
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.9
_cell_length_b   5.13
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TcB2Se
_chemical_formula_sum   'Tc2 B4 Se2'
_cell_volume   97.97
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  2  0.0  0.0  0.29  1.0
  B  B1  2  0.0  0.5  0.74  1.0
  B  B2  2  0.0  0.5  0.85  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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