data_[P4Ir4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pca2_1]
_cell_length_a [5.6915]
_cell_length_b [5.7140]
_cell_length_c [5.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PIrS]
_chemical_formula_sum '[P4 Ir4 S4]'
_cell_volume [184.6627]
_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
[
  P  P0  4  0.1123  0.6337  0.8888  1.0
  Ir  Ir1  4  0.0073  0.7426  0.5041  1.0
  S  S2  4  0.1094  0.1421  0.6093  1.0
]