data_[La6P6]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2337]
_cell_length_b [20.6687]
_cell_length_c [19.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LaP]
_chemical_formula_sum '[La6 P6]'
_cell_volume [1682.2927]
_cell_formula_units_Z [6]
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  2  0.0000  0.2759  0.3778  1
  La  La1  2  0.0000  0.3072  0.5502  1
  La  La2  2  0.5000  0.1052  0.5394  1
  P  P3  2  0.0000  0.1784  0.5976  1
  P  P4  2  0.0000  0.1786  0.4800  1
  P  P5  2  0.5000  0.3323  0.4551  1
]