data_Mg2MnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   100.03
_cell_angle_beta   100.03
_cell_angle_gamma   33.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnSi
_chemical_formula_sum   'Mg2 Mn1 Si1'
_cell_volume   69.2
_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  0.72  0.0  0.7  1.0
  Mg  Mg1  1  0.97  0.0  0.23  1.0
  Mn  Mn2  1  0.35  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Mg2MnSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   100.03
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnSi
_chemical_formula_sum   'Mg2 Mn1 Si1'
_cell_volume   69.2
_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  0.23  0.97  1.0
  Mg  Mg1  1  0.0  0.7  0.72  1.0
  Mn  Mn2  1  0.0  0.47  0.35  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Mg Mg Mn Si