data_[Mg3Cr12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.8949]
_cell_length_b [6.8949]
_cell_length_c [17.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg(CrS2)4]
_chemical_formula_sum '[Mg3 Cr12 S24]'
_cell_volume [716.6998]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  9  0.1751  0.3502  0.3336  1.0
  Cr  Cr2  3  0.0000  0.0000  0.4973  1.0
  S  S3  9  0.0190  0.5095  0.2504  1.0
  S  S4  9  0.1762  0.3523  0.0790  1.0
  S  S5  3  0.0000  0.0000  0.2671  1.0
  S  S6  3  0.0000  0.0000  0.7487  1.0
]