data_[Mg4Sc4Cr4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3926]
_cell_length_b [7.4110]
_cell_length_c [10.4664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgScCrS4]
_chemical_formula_sum '[Mg4 Sc4 Cr4 S16]'
_cell_volume [573.4218]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.1242  1.0
  Sc  Sc1  4  0.0000  0.0000  0.5000  1.0
  Cr  Cr2  4  0.2500  0.2500  0.7500  1.0
  S  S3  8  0.0000  0.0306  0.7469  1.0
  S  S4  8  0.2388  0.2500  0.5168  1.0
]