data_[Mg1Mn2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0914]
_cell_length_b [3.4231]
_cell_length_c [6.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mg(MnS2)2]
_chemical_formula_sum '[Mg1 Mn2 S4]'
_cell_volume [134.3306]
_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
[
  Mg  Mg0  1  0.9630  0.5000  0.4460  1.0
  Mn  Mn1  1  0.4686  0.5000  0.4662  1.0
  Mn  Mn2  1  0.9927  0.0000  0.9376  1.0
  S  S3  1  0.1753  0.5000  0.1246  1.0
  S  S4  1  0.2551  0.0000  0.6190  1.0
  S  S5  1  0.6662  0.0000  0.3016  1.0
  S  S6  1  0.7767  0.5000  0.7854  1.0
]