data_ZnRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRe2Se
_chemical_formula_sum   'Zn1 Re2 Se1'
_cell_volume   66.91
_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  0.18  1.0
  Re  Re0  1  0.46  0.0  0.58  1.0
  Re  Re1  1  0.0  0.0  0.43  1.0
  Se  Se2  1  0.46  0.0  0.08  1.0

data_ZnRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRe2Se
_chemical_formula_sum   'Zn1 Re2 Se1'
_cell_volume   66.91
_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  Zn0  1  0.0  0.0  0.18  1.0
  Re  Re1  1  0.0  0.0  0.43  1.0
  Re  Re2  1  0.46  0.0  0.58  1.0
  Se  Se3  1  0.46  0.0  0.08  1.0

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