data_[Ba8Mg4Zr4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0656]
_cell_length_b [17.8535]
_cell_length_c [13.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MgZrS5]
_chemical_formula_sum '[Ba8 Mg4 Zr4 S20]'
_cell_volume [944.3480]
_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
[
  Ba  Ba0  4  0.0000  0.1064  0.6821  1.0
  Ba  Ba1  4  0.0000  0.1291  0.3060  1.0
  Mg  Mg2  4  0.0000  0.4422  0.4498  1.0
  Zr  Zr3  4  0.0000  0.2132  0.0173  1.0
  S  S4  4  0.0000  0.0662  0.0519  1.0
  S  S5  4  0.0000  0.2823  0.6476  1.0
  S  S6  4  0.0000  0.3055  0.3844  1.0
  S  S7  4  0.0000  0.3517  1.0000  1.0
  S  S8  4  0.0000  0.4997  0.7848  1.0
]