data_[Be2Zn6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.3308]
_cell_length_b [5.3308]
_cell_length_c [10.6216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BeZn3S4]
_chemical_formula_sum '[Be2 Zn6 S8]'
_cell_volume [301.8337]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  4  0.0000  0.5000  0.2500  1.0
  Zn  Zn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2315  0.7685  0.1173  1.0
]