data_Mn3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   135.07
_cell_angle_beta   135.07
_cell_angle_gamma   65.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3S
_chemical_formula_sum   'Mn3 S1'
_cell_volume   46.17
_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  0.74  0.91  1.0
  Mn  Mn1  1  0.74  0.0  0.91  1.0
  Mn  Mn2  1  0.0  0.0  0.83  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_Mn3S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   122.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3S
_chemical_formula_sum   'Mn6 S2'
_cell_volume   92.34
_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  4  0.13  0.13  0.18  1.0
  Mn  Mn1  2  0.0  0.0  0.83  1.0
  S  S2  2  0.0  0.0  0.0  1.0

Mn Mn Mn S
Mn Mn Mn S 0 3 o + + 1 3 + o + 2 3 o o + 