data_ReAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAuSe2
_chemical_formula_sum   'Re1 Au1 Se2'
_cell_volume   79.39
_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
  Re  Re1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.36  1.0
  Se  Se2  1  0.5  0.0  0.1  1.0
  Se  Se3  1  0.5  0.0  0.62  1.0

data_ReAuSe2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.89
_cell_length_b   10.71
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   117.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ReAuSe2
_chemical_formula_sum   'Re1 Au1 Se2'
_cell_volume   79.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.64  0.0  1.0
  Se  Se2  1  0.5  0.38  0.0  1.0
  Se  Se3  1  0.5  0.9  0.0  1.0

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