data_[La12P4Ir2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3162]
_cell_length_b [4.2015]
_cell_length_c [8.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6P2IrS3]
_chemical_formula_sum '[La12 P4 Ir2 S6]'
_cell_volume [638.6015]
_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
[
  La  La0  4  0.0008  0.0000  0.2449  1.0
  La  La1  4  0.1621  0.5000  0.0860  1.0
  La  La2  4  0.1688  0.5000  0.5813  1.0
  P  P3  4  0.1661  0.0000  0.3357  1.0
  Ir  Ir4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1692  0.0000  0.8334  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]