data_[Mn2S2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.5445]
_cell_length_b [19.3591]
_cell_length_c [5.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MnSO]
_chemical_formula_sum '[Mn2 S2 O2]'
_cell_volume [264.8351]
_cell_formula_units_Z [2]
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  2  0.5542  0.4339  0.7860  1
  S  S1  2  0.6827  0.3874  0.3471  1
  O  O2  2  0.3275  0.4600  0.1111  1
]