data_[Mg8Ni8S8O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2826]
_cell_length_b [11.5937]
_cell_length_c [6.3736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgNiSO]
_chemical_formula_sum '[Mg8 Ni8 S8 O8]'
_cell_volume [464.2418]
_cell_formula_units_Z [8]
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
[
  Mg  Mg0  8  0.0474  0.2483  0.3540  1
  Ni  Ni1  8  0.2463  0.0471  0.0339  1
  S  S2  8  0.0008  0.5398  0.7547  1
  O  O3  8  0.2324  0.2157  0.1046  1
]