data_[Be36As18P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.1078]
_cell_length_b [10.1078]
_cell_length_c [10.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Be6As3P]
_chemical_formula_sum '[Be36 As18 P6]'
_cell_volume [920.9380]
_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
[
  Be  Be0  36  0.0721  0.2355  0.4332  1
  As  As1  18  0.0000  0.3008  0.2500  1
  P  P2  6  0.0000  0.0000  0.0000  1
]