data_[Ca1Zn2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.1344]
_cell_length_b [5.1344]
_cell_length_c [6.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CaZn2(BO3)2]
_chemical_formula_sum '[Ca1 Zn2 B2 O6]'
_cell_volume [145.7008]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  2  0.3333  0.6667  0.7330  1.0
  B  B2  2  0.3333  0.6667  0.2320  1.0
  O  O3  6  0.0639  0.3950  0.2287  1.0
]