data_TcMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.36
_cell_angle_alpha   102.11
_cell_angle_beta   102.11
_cell_angle_gamma   42.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMoSe2
_chemical_formula_sum   'Tc1 Mo1 Se2'
_cell_volume   64.19
_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  0.38  0.0  0.61  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.09  0.0  0.91  1.0
  Se  Se2  1  0.67  0.0  0.3  1.0

data_TcMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.27
_cell_length_c   5.36
_cell_angle_alpha   102.11
_cell_angle_beta   90.0
_cell_angle_gamma   111.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMoSe2
_chemical_formula_sum   'Tc1 Mo1 Se2'
_cell_volume   64.19
_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  0.0  0.62  0.39  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.33  0.7  1.0
  Se  Se3  1  0.0  0.91  0.09  1.0

Tc Mo Se Se