data_AlTcSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   6.25
_cell_angle_alpha   107.28
_cell_angle_beta   107.28
_cell_angle_gamma   49.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTcSe2
_chemical_formula_sum   'Al1 Tc1 Se2'
_cell_volume   73.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.65  0.0  0.95  1.0
  Se  Se1  1  0.44  0.0  0.29  1.0
  Se  Se2  1  0.86  0.0  0.61  1.0

data_AlTcSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.04
_cell_length_c   6.25
_cell_angle_alpha   107.28
_cell_angle_beta   90.0
_cell_angle_gamma   114.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTcSe2
_chemical_formula_sum   'Al1 Tc1 Se2'
_cell_volume   73.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.35  0.05  1.0
  Se  Se2  1  0.0  0.14  0.39  1.0
  Se  Se3  1  0.0  0.56  0.71  1.0

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