data_Zn2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   142.51
_cell_angle_beta   132.9
_cell_angle_gamma   61.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReSe
_chemical_formula_sum   'Zn2 Re1 Se1'
_cell_volume   61.26
_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  Zn2  1  0.66  0.0  0.21  1.0
  Zn  Zn3  1  0.0  0.07  0.23  1.0
  Re  Re0  1  0.0  0.0  0.45  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zn2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.14
_cell_length_c   5.18
_cell_angle_alpha   113.55
_cell_angle_beta   108.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReSe
_chemical_formula_sum   'Zn2 Re1 Se1'
_cell_volume   61.26
_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  0.45  0.79  0.45  1.0
  Zn  Zn1  1  0.77  0.84  0.84  1.0
  Re  Re2  1  0.55  0.55  0.55  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zn Zn Re Se