data_[Si6As3P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5348]
_cell_length_b [3.5348]
_cell_length_c [21.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Si2AsP]
_chemical_formula_sum '[Si6 As3 P3]'
_cell_volume [228.4830]
_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
[
  Si  Si0  3  0.0000  0.0000  0.7538  1
  Si  Si1  3  0.0000  0.0000  0.9913  1
  As  As2  3  0.0000  0.0000  0.4809  1
  P  P3  3  0.0000  0.0000  0.2741  1
]