data_[Mn1Al1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7919]
_cell_length_b [3.3113]
_cell_length_c [5.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MnAlS4]
_chemical_formula_sum '[Mn1 Al1 S4]'
_cell_volume [114.2316]
_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  0.0000  0.0000  0.0000  1.0
  Al  Al1  1  0.0000  0.5000  0.5000  1.0
  S  S2  2  0.2303  0.5000  0.1646  1.0
  S  S3  2  0.2348  0.0000  0.6835  1.0
]