data_TaReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   141.75
_cell_angle_beta   126.96
_cell_angle_gamma   67.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSe
_chemical_formula_sum   'Ta1 Re1 Se1'
_cell_volume   50.52
_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  0.0  0.0  0.65  1.0
  Re  Re0  1  0.0  0.0  0.77  1.0
  Se  Se1  1  0.0  0.0  0.23  1.0

data_TaReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.2
_cell_length_c   4.7
_cell_angle_alpha   116.52
_cell_angle_beta   109.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSe
_chemical_formula_sum   'Ta1 Re1 Se1'
_cell_volume   50.52
_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  0.35  0.35  0.35  1.0
  Re  Re1  1  0.23  0.23  0.23  1.0
  Se  Se2  1  0.77  0.77  0.77  1.0

Ta Re Se
Ta Re Se 0 1 o o o 0 2 o o o 1 2 o o + 