data_TcMoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   141.25
_cell_angle_beta   126.82
_cell_angle_gamma   67.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMoSe
_chemical_formula_sum   'Tc1 Mo1 Se1'
_cell_volume   47.11
_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  0.56  1.0
  Mo  Mo0  1  0.0  0.0  0.57  1.0
  Se  Se1  1  0.0  0.0  0.06  1.0

data_TcMoSe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   4.09
_cell_length_c   4.57
_cell_angle_alpha   116.59
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcMoSe
_chemical_formula_sum   'Tc1 Mo1 Se1'
_cell_volume   47.11
_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  0.0  0.5  0.5  1.0
  Mo  Mo1  1  0.0  0.5  0.5  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

Tc Mo Se
Tc Mo Se 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 