data_[Mg1Mn4S7]
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 [P-3m1]
_cell_length_a [3.5289]
_cell_length_b [3.5289]
_cell_length_c [20.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgMn4S7]
_chemical_formula_sum '[Mg1 Mn4 S7]'
_cell_volume [225.7442]
_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  0.0000  0.0000  0.5000  1
  Mn  Mn1  2  0.3333  0.6667  0.6507  1
  Mn  Mn2  2  0.3333  0.6667  0.9251  1
  S  S3  2  0.0000  0.0000  0.2918  1
  S  S4  2  0.3333  0.6667  0.1316  1
  S  S5  2  0.3333  0.6667  0.4252  1
  S  S6  1  0.0000  0.0000  0.0000  1
]