data_[Sr10La2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  La  1.1000  1.9500  1.1720
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3693]
_cell_length_b [12.7622]
_cell_length_c [7.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr5LaS6]
_chemical_formula_sum '[Sr10 La2 S12]'
_cell_volume [653.5289]
_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
[
  Sr  Sr0  4  0.0000  0.1681  0.5000  1
  Sr  Sr1  4  0.0000  0.3336  0.0000  1
  Sr  Sr2  2  0.0000  0.5000  0.5000  1
  La  La3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2453  0.1633  0.2459  1
  S  S5  4  0.2442  0.0000  0.7538  1
]