data_Mg2ZnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   149.74
_cell_angle_beta   129.55
_cell_angle_gamma   59.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnRe
_chemical_formula_sum   'Mg2 Zn1 Re1'
_cell_volume   67.19
_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
  Mg  Mg0  1  0.0  0.38  0.7  1.0
  Mg  Mg1  1  0.0  0.0  0.55  1.0
  Zn  Zn3  1  0.0  0.0  0.13  1.0
  Re  Re2  1  0.0  0.38  0.13  1.0

data_Mg2ZnRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.76
_cell_length_c   5.59
_cell_angle_alpha   115.23
_cell_angle_beta   105.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnRe
_chemical_formula_sum   'Mg2 Zn1 Re1'
_cell_volume   67.19
_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
  Mg  Mg0  1  0.0  0.55  0.55  1.0
  Mg  Mg1  1  0.62  0.32  0.32  1.0
  Zn  Zn2  1  0.0  0.13  0.13  1.0
  Re  Re3  1  0.62  0.75  0.75  1.0

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