data_ReAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   6.83
_cell_angle_alpha   90.09
_cell_angle_beta   90.09
_cell_angle_gamma   47.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAgSe2
_chemical_formula_sum   'Re1 Ag1 Se2'
_cell_volume   80.4
_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  0.63  0.0  0.42  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.81  0.0  0.75  1.0
  Se  Se3  1  0.45  0.0  0.08  1.0

data_ReAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.98
_cell_length_c   6.83
_cell_angle_alpha   90.09
_cell_angle_beta   90.0
_cell_angle_gamma   113.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAgSe2
_chemical_formula_sum   'Re1 Ag1 Se2'
_cell_volume   80.4
_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  0.37  0.58  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.19  0.25  1.0
  Se  Se3  1  0.0  0.55  0.92  1.0

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