data_[Be12P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.4218]
_cell_length_b [22.3945]
_cell_length_c [5.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Be3P2]
_chemical_formula_sum '[Be12 P8]'
_cell_volume [773.7831]
_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
[
  Be  Be0  4  0.1685  0.0242  0.9128  1
  Be  Be1  4  0.2800  0.1060  0.5774  1
  Be  Be2  4  0.2949  0.1156  0.9761  1
  P  P3  4  0.3257  0.0509  0.2626  1
  P  P4  2  0.0000  0.1021  0.7916  1
  P  P5  2  0.5000  0.1651  0.7506  1
]