data_LiTcSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   6.25
_cell_angle_alpha   101.28
_cell_angle_beta   101.28
_cell_angle_gamma   50.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTcSe2
_chemical_formula_sum   'Li1 Tc1 Se2'
_cell_volume   71.95
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.87  0.0  0.05  1.0
  Se  Se1  1  0.71  0.0  0.42  1.0
  Se  Se2  1  0.02  0.0  0.69  1.0

data_LiTcSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.91
_cell_length_c   6.25
_cell_angle_alpha   101.28
_cell_angle_beta   90.0
_cell_angle_gamma   115.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTcSe2
_chemical_formula_sum   'Li1 Tc1 Se2'
_cell_volume   71.95
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.13  0.95  1.0
  Se  Se2  1  0.0  0.29  0.58  1.0
  Se  Se3  1  0.0  0.98  0.31  1.0

Li Tc Se Se