data_MgRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   146.08
_cell_angle_beta   127.17
_cell_angle_gamma   64.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Si
_chemical_formula_sum   'Mg1 Re2 Si1'
_cell_volume   60.75
_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  0.3  0.93  1.0
  Re  Re2  1  0.51  0.0  0.45  1.0
  Si  Si3  1  0.0  0.0  0.38  1.0

data_MgRe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.6
_cell_length_c   5.17
_cell_angle_alpha   116.42
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Si
_chemical_formula_sum   'Mg1 Re2 Si1'
_cell_volume   60.75
_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
  Si  Si1  1  0.0  0.38  0.38  1.0
  Re  Re2  1  0.0  0.45  0.94  1.0
  Re  Re3  1  0.7  0.63  0.63  1.0

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