data_MgReSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.74
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSn2
_chemical_formula_sum   'Mg1 Re1 Sn2'
_cell_volume   84.67
_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  0.87  0.0  0.74  1.0
  Re  Re1  1  0.87  0.37  0.03  1.0
  Sn  Sn2  1  0.78  0.0  0.17  1.0
  Sn  Sn3  1  0.41  0.37  0.4  1.0

data_MgReSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.74
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSn2
_chemical_formula_sum   'Mg1 Re1 Sn2'
_cell_volume   84.67
_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  0.87  0.0  0.74  1.0
  Re  Re1  1  0.87  0.37  0.03  1.0
  Sn  Sn2  1  0.41  0.37  0.4  1.0
  Sn  Sn3  1  0.78  0.0  0.17  1.0

Mg Re Sn Sn
Mg Re Sn Sn 0 3 o o o 0 2 o o + 0 1 o o + 1 2 o o o 1 3 + o o 1 3 o o o 2 3 + o o 2 3 o o o 