data_Re2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2AsSe
_chemical_formula_sum   'Re2 As1 Se1'
_cell_volume   71.22
_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  0.47  0.0  0.75  1.0
  Re  Re2  1  0.0  0.0  0.56  1.0
  As  As0  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.47  0.0  0.39  1.0

data_Re2AsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.86
_cell_length_b   5.04
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2AsSe
_chemical_formula_sum   'Re4 As2 Se2'
_cell_volume   142.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.56  1.0
  Re  Re1  2  0.47  0.0  0.75  1.0
  As  As2  2  0.0  0.0  0.03  1.0
  Se  Se3  2  0.47  0.0  0.39  1.0

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