data_Mn5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Sn
_chemical_formula_sum   'Mn5 Sn1'
_cell_volume   73.47
_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  0.89  0.0  0.08  1.0
  Mn  Mn1  1  0.81  0.41  0.08  1.0
  Mn  Mn2  1  0.56  0.5  0.08  1.0
  Mn  Mn3  1  0.26  0.3  0.0  1.0
  Mn  Mn4  1  0.0  0.61  0.0  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

data_Mn5Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.0
_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   73.47
_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  0.61  1.0
  Mn  Mn1  1  0.0  0.26  0.3  1.0
  Mn  Mn2  1  0.08  0.56  0.5  1.0
  Mn  Mn3  1  0.08  0.81  0.41  1.0
  Mn  Mn4  1  0.08  0.89  0.0  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

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