data_[Ba3La6P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1824]
_cell_length_b [4.1824]
_cell_length_c [31.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaLa2P]
_chemical_formula_sum '[Ba3 La6 P3]'
_cell_volume [480.1815]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.5002  1.0
  La  La1  3  0.0000  0.0000  0.0514  1.0
  La  La2  3  0.0000  0.0000  0.2819  1.0
  P  P3  3  0.0000  0.0000  0.6665  1.0
]