data_[Al4P4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2009]
_cell_length_b [3.0410]
_cell_length_c [4.7708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlPC]
_chemical_formula_sum '[Al4 P4 C4]'
_cell_volume [162.4799]
_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
[
  Al  Al0  4  0.1298  0.0000  0.7289  1
  P  P1  4  0.1548  0.5000  0.2960  1
  C  C2  4  0.0649  0.5000  0.9789  1
]