data_TaSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   140.41
_cell_angle_beta   125.87
_cell_angle_gamma   69.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Se
_chemical_formula_sum   'Ta1 Si2 Se1'
_cell_volume   64.56
_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  0.7  0.0  0.98  1.0
  Si  Si1  1  0.7  0.0  0.14  1.0
  Si  Si2  1  0.0  0.0  0.79  1.0
  Se  Se0  1  0.0  0.0  0.52  1.0

data_TaSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.58
_cell_length_c   5.03
_cell_angle_alpha   117.07
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Se
_chemical_formula_sum   'Ta1 Si2 Se1'
_cell_volume   64.56
_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  0.98  0.28  1.0
  Si  Si1  1  0.0  0.14  0.44  1.0
  Si  Si2  1  0.0  0.79  0.79  1.0
  Se  Se3  1  0.0  0.52  0.52  1.0

Ta Si Si Se