data_MnSi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi2Pb
_chemical_formula_sum   'Mn1 Si2 Pb1'
_cell_volume   68.09
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.07  0.0  0.42  1.0
  Si  Si3  1  0.07  0.0  0.28  1.0
  Pb  Pb1  1  0.0  0.0  0.85  1.0

data_MnSi2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnSi2Pb
_chemical_formula_sum   'Mn1 Si2 Pb1'
_cell_volume   68.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.07  0.0  0.28  1.0
  Si  Si2  1  0.07  0.0  0.42  1.0
  Pb  Pb3  1  0.0  0.0  0.85  1.0

Mn Si Si Pb
Mn Si Si Pb 0 3 o o - 1 2 o o o 