data_Ta2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.75
_cell_angle_alpha   99.71
_cell_angle_beta   99.71
_cell_angle_gamma   35.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AuSe
_chemical_formula_sum   'Ta2 Au1 Se1'
_cell_volume   72.07
_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  Ta2  1  0.82  0.0  0.27  1.0
  Ta  Ta3  1  0.33  0.0  0.5  1.0
  Au  Au0  1  0.66  0.0  0.01  1.0
  Se  Se1  1  0.78  0.0  0.9  1.0

data_Ta2AuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.75
_cell_length_c   5.18
_cell_angle_alpha   99.71
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AuSe
_chemical_formula_sum   'Ta2 Au1 Se1'
_cell_volume   72.07
_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  0.27  0.82  1.0
  Ta  Ta1  1  0.0  0.5  0.33  1.0
  Au  Au2  1  0.0  0.01  0.66  1.0
  Se  Se3  1  0.0  0.9  0.78  1.0

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