data_TaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.94
_cell_angle_alpha   91.55
_cell_angle_beta   91.55
_cell_angle_gamma   33.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta1 Au1 Se2'
_cell_volume   83.34
_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  0.68  0.0  0.41  1.0
  Au  Au0  1  0.64  0.0  0.44  1.0
  Se  Se1  1  0.46  0.0  0.53  1.0
  Se  Se2  1  0.68  0.0  0.48  1.0

data_TaAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.94
_cell_length_c   6.21
_cell_angle_alpha   91.55
_cell_angle_beta   106.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuSe2
_chemical_formula_sum   'Ta1 Au1 Se2'
_cell_volume   83.34
_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  0.41  0.68  1.0
  Au  Au1  1  0.0  0.44  0.64  1.0
  Se  Se2  1  0.0  0.48  0.68  1.0
  Se  Se3  1  0.0  0.53  0.46  1.0

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