data_Mn3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   144.52
_cell_angle_beta   130.56
_cell_angle_gamma   62.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Si
_chemical_formula_sum   'Mn3 Si1'
_cell_volume   42.99
_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  0.93  0.02  1.0
  Mn  Mn1  1  0.0  0.0  0.95  1.0
  Mn  Mn2  1  0.41  0.0  0.94  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Mn3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.86
_cell_length_c   4.62
_cell_angle_alpha   114.72
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Si
_chemical_formula_sum   'Mn3 Si1'
_cell_volume   42.99
_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  0.05  0.05  0.05  1.0
  Mn  Mn1  1  0.47  0.06  0.47  1.0
  Mn  Mn2  1  0.98  0.92  0.92  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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