data_ReAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.48
_cell_angle_alpha   110.68
_cell_angle_beta   110.68
_cell_angle_gamma   31.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAuSe2
_chemical_formula_sum   'Re1 Au1 Se2'
_cell_volume   82.39
_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  0.14  0.0  0.87  1.0
  Au  Au0  1  0.08  0.0  0.7  1.0
  Se  Se2  1  0.44  0.0  0.38  1.0
  Se  Se3  1  0.35  0.0  0.7  1.0

data_ReAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.48
_cell_length_c   5.55
_cell_angle_alpha   110.68
_cell_angle_beta   105.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAuSe2
_chemical_formula_sum   'Re1 Au1 Se2'
_cell_volume   82.39
_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  Re0  1  0.0  0.87  0.14  1.0
  Au  Au1  1  0.0  0.7  0.08  1.0
  Se  Se2  1  0.0  0.38  0.44  1.0
  Se  Se3  1  0.0  0.7  0.35  1.0

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