data_[K12Be3P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5975]
_cell_length_b [5.5975]
_cell_length_c [25.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4BeP2]
_chemical_formula_sum '[K12 Be3 P6]'
_cell_volume [686.2988]
_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
[
  K  K0  6  0.0000  0.0000  0.2087  1.0
  K  K1  6  0.0000  0.0000  0.3770  1.0
  Be  Be2  3  0.0000  0.0000  0.0000  1.0
  P  P3  6  0.0000  0.0000  0.0789  1.0
]