data_[Ac4Mg2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4844]
_cell_length_b [7.4495]
_cell_length_c [11.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac2MgScS6]
_chemical_formula_sum '[Ac4 Mg2 Sc2 S12]'
_cell_volume [472.3951]
_cell_formula_units_Z [2]
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
[
  Ac  Ac0  4  0.2126  0.5970  0.7499  1
  Mg  Mg1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1280  0.6866  0.4521  1
  S  S4  4  0.2769  0.1923  0.4515  1
  S  S5  4  0.3430  0.5208  0.2490  1
]