data_TaSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   136.07
_cell_angle_beta   136.07
_cell_angle_gamma   63.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Se
_chemical_formula_sum   'Ta1 Si2 Se1'
_cell_volume   65.04
_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  0.0  0.0  0.37  1.0
  Si  Si1  1  0.93  0.0  0.19  1.0
  Si  Si2  1  0.0  0.93  0.19  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_TaSi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   121.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSi2Se
_chemical_formula_sum   'Ta2 Si4 Se2'
_cell_volume   130.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.13  0.5  0.63  1.0
  Si  Si1  4  0.28  0.46  0.74  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ta Si Si Se
Ta Si Si Se 0 1 - o o 0 2 o - o 1 2 + - o 1 3 + o o 2 3 o + o 