data_ZnReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnReSe2
_chemical_formula_sum   'Zn1 Re1 Se2'
_cell_volume   77.03
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.09  1.0
  Se  Se1  1  0.51  0.0  0.17  1.0
  Se  Se2  1  0.51  0.0  0.0  1.0

data_ZnReSe2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.93
_cell_length_b   5.18
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   ZnReSe2
_chemical_formula_sum   'Zn2 Re2 Se4'
_cell_volume   154.18
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.09  1.0
  Se  Se2  2  0.0  0.5  0.0  1.0
  Se  Se3  2  0.0  0.5  0.17  1.0

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