data_MnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   121.35
_cell_angle_beta   121.35
_cell_angle_gamma   87.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnS3
_chemical_formula_sum   'Mn1 S3'
_cell_volume   53.26
_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  0.07  1.0
  S  S1  1  0.08  0.0  0.53  1.0
  S  S2  1  0.0  0.08  0.53  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_MnS3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   133.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnS3
_chemical_formula_sum   'Mn2 S6'
_cell_volume   106.53
_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  0.43  0.5  0.93  1.0
  S  S1  4  0.01  0.46  0.55  1.0
  S  S2  2  0.0  0.0  0.0  1.0

Mn S S S