data_TaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   21.74
_cell_angle_beta   21.74
_cell_angle_gamma   21.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta1 Au1 Se2'
_cell_volume   84.95
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0
  Se  Se1  1  0.0  0.0  0.96  1.0
  Se  Se2  1  0.0  0.0  0.12  1.0

data_TaAuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   3.36
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta2 Au2 Se4'
_cell_volume   169.9
_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  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.96  1.0
  Se  Se2  2  0.0  0.0  0.04  1.0
  Se  Se3  2  0.0  0.0  0.88  1.0

Ta Au Se Se
Ta Au Se Se 0 2 o o - 0 1 o o o 1 3 o o o 