data_Ta2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2ReSe
_chemical_formula_sum   'Ta2 Re1 Se1'
_cell_volume   72.85
_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  0.63  0.0  0.02  1.0
  Ta  Ta3  1  0.0  0.0  0.95  1.0
  Re  Re0  1  0.63  0.0  0.92  1.0
  Se  Se1  1  0.0  0.0  0.06  1.0

data_Ta2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2ReSe
_chemical_formula_sum   'Ta2 Re1 Se1'
_cell_volume   72.85
_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  0.95  1.0
  Ta  Ta1  1  0.63  0.0  0.02  1.0
  Re  Re2  1  0.63  0.0  0.92  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

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