data_Mn5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Sn
_chemical_formula_sum   'Mn5 Sn1'
_cell_volume   73.97
_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  0.57  1.0
  Mn  Mn1  1  0.0  0.0  0.17  1.0
  Mn  Mn2  1  0.45  0.45  0.25  1.0
  Mn  Mn3  1  0.45  0.45  0.49  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.45  0.45  0.37  1.0

data_Mn5Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn5Sn
_chemical_formula_sum   'Mn10 Sn2'
_cell_volume   147.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.17  1.0
  Mn  Mn2  2  0.0  0.0  0.57  1.0
  Mn  Mn3  2  0.45  0.0  0.25  1.0
  Mn  Mn4  2  0.45  0.0  0.49  1.0
  Sn  Sn5  2  0.45  0.0  0.37  1.0

Mn Mn Mn Mn Mn Sn
Mn Mn Mn Mn Mn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 4 o o o 2 5 o o o 3 5 o o o 