data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   3.62
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   94.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   227.93
_cell_formula_units_Z   4
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  0.22  0.81  0.35  1.0
  Mg  Mg1  1  0.27  0.0  0.1  1.0
  Mg  Mg2  1  0.53  0.0  0.21  1.0
  Mg  Mg3  1  0.89  0.81  0.01  1.0
  Si  Si4  1  0.75  0.81  0.5  1.0
  Si  Si5  1  0.99  0.81  0.93  1.0
  Si  Si6  1  0.04  0.81  0.48  1.0
  Si  Si7  1  0.63  0.81  0.13  1.0
  Si  Si8  1  0.48  0.0  0.36  1.0
  Si  Si9  1  0.53  0.0  0.41  1.0
  Si  Si10  1  0.39  0.0  0.38  1.0
  Si  Si11  1  0.73  0.0  0.04  1.0

data_MgSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.33
_cell_length_c   11.85
_cell_angle_alpha   94.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   227.93
_cell_formula_units_Z   4
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  0.47  0.79  1.0
  Mg  Mg1  1  0.0  0.73  0.9  1.0
  Mg  Mg2  1  0.19  0.11  0.99  1.0
  Mg  Mg3  1  0.19  0.78  0.65  1.0
  Si  Si4  1  0.0  0.27  0.96  1.0
  Si  Si5  1  0.0  0.47  0.59  1.0
  Si  Si6  1  0.0  0.52  0.64  1.0
  Si  Si7  1  0.0  0.61  0.62  1.0
  Si  Si8  1  0.19  0.01  0.07  1.0
  Si  Si9  1  0.19  0.25  0.5  1.0
  Si  Si10  1  0.19  0.37  0.87  1.0
  Si  Si11  1  0.19  0.96  0.52  1.0

Mg Mg Mg Mg Si Si Si Si Si Si Si Si