data_[Be4Zn4S8]
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 [Cm]
_cell_length_a [12.0678]
_cell_length_b [3.6366]
_cell_length_c [6.3664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeZnS2]
_chemical_formula_sum '[Be4 Zn4 S8]'
_cell_volume [275.5625]
_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  2  0.1094  0.5000  0.9960  1.0
  Be  Be1  2  0.3529  0.0000  0.2317  1.0
  Zn  Zn2  2  0.1015  0.0000  0.4803  1.0
  Zn  Zn3  2  0.3586  0.5000  0.7468  1.0
  S  S4  2  0.1623  0.5000  0.6974  1.0
  S  S5  2  0.1738  0.0000  0.1586  1.0
  S  S6  2  0.4047  0.5000  0.4025  1.0
  S  S7  2  0.4309  0.0000  0.9556  1.0
]