data_TaReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.32
_cell_angle_alpha   101.67
_cell_angle_beta   101.67
_cell_angle_gamma   41.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSe2
_chemical_formula_sum   'Ta1 Re1 Se2'
_cell_volume   66.77
_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
  Re  Re0  1  0.55  0.0  0.6  1.0
  Se  Se1  1  0.89  0.0  0.32  1.0
  Se  Se2  1  0.21  0.0  0.87  1.0

data_TaReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.41
_cell_length_c   5.32
_cell_angle_alpha   101.67
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSe2
_chemical_formula_sum   'Ta1 Re1 Se2'
_cell_volume   66.77
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.45  0.4  1.0
  Se  Se2  1  0.0  0.11  0.68  1.0
  Se  Se3  1  0.0  0.79  0.13  1.0

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