data_TaGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.29
_cell_angle_alpha   104.06
_cell_angle_beta   104.06
_cell_angle_gamma   38.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGeSe2
_chemical_formula_sum   'Ta1 Ge1 Se2'
_cell_volume   98.4
_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
  Ta  Ta3  1  0.66  0.0  0.67  1.0
  Ge  Ge0  1  0.95  0.0  0.89  1.0
  Se  Se1  1  0.55  0.0  0.6  1.0
  Se  Se2  1  0.34  0.0  0.03  1.0

data_TaGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.13
_cell_length_c   6.29
_cell_angle_alpha   104.06
_cell_angle_beta   90.0
_cell_angle_gamma   109.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGeSe2
_chemical_formula_sum   'Ta1 Ge1 Se2'
_cell_volume   98.4
_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
  Ta  Ta0  1  0.0  0.34  0.33  1.0
  Ge  Ge1  1  0.0  0.05  0.11  1.0
  Se  Se2  1  0.0  0.45  0.4  1.0
  Se  Se3  1  0.0  0.66  0.97  1.0

Ta Ge Se Se