data_[Ba54Ga54P90]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7467]
_cell_length_b [14.7467]
_cell_length_c [29.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3Ga3P5]
_chemical_formula_sum '[Ba54 Ga54 P90]'
_cell_volume [5476.6633]
_cell_formula_units_Z [18]
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  36  0.0224  0.4682  0.8280  1
  Ba  Ba1  12  0.0000  0.0000  0.1013  1
  Ba  Ba2  6  0.0000  0.0000  0.2500  1
  Ga  Ga3  36  0.0342  0.4738  0.5490  1
  Ga  Ga4  18  0.0000  0.2707  0.7500  1
  P  P5  36  0.0413  0.2252  0.4302  1
  P  P6  36  0.0660  0.2019  0.8112  1
  P  P7  18  0.0000  0.3743  0.2500  1
]