data_[Ca6Be6As6H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8917]
_cell_length_b [3.8917]
_cell_length_c [28.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaBeAsH]
_chemical_formula_sum '[Ca6 Be6 As6 H6]'
_cell_volume [380.3282]
_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
[
  Ca  Ca0  3  -0.0000  -0.0000  0.5000  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  Be  Be2  6  0.0000  0.0000  0.2445  1.0
  As  As3  6  0.0000  0.0000  0.4004  1.0
  H  H4  6  0.0000  0.0000  0.1924  1.0
]