data_MgReSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSn2
_chemical_formula_sum   'Mg1 Re1 Sn2'
_cell_volume   85.36
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.59  1.0
  Sn  Sn2  1  0.78  0.0  0.66  1.0
  Sn  Sn3  1  0.78  0.0  0.52  1.0

data_MgReSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSn2
_chemical_formula_sum   'Mg1 Re1 Sn2'
_cell_volume   85.36
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.59  1.0
  Sn  Sn2  1  0.78  0.0  0.52  1.0
  Sn  Sn3  1  0.78  0.0  0.66  1.0

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