data_TaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   5.01
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta1 Au1 Se2'
_cell_volume   76.89
_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  0.43  0.0  0.68  1.0
  Se  Se1  1  0.0  0.5  0.3  1.0
  Se  Se2  1  0.0  0.5  0.05  1.0

data_TaAuSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.87
_cell_length_b   5.01
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta1 Au1 Se2'
_cell_volume   76.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Au  Au1  1  0.43  0.0  0.68  1.0
  Se  Se2  1  0.0  0.5  0.05  1.0
  Se  Se3  1  0.0  0.5  0.3  1.0

Ta Au Se Se