data_[Mg4Ni4P4S16]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.8497]
_cell_length_b [7.5352]
_cell_length_c [10.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgNiPS4]
_chemical_formula_sum '[Mg4 Ni4 P4 S16]'
_cell_volume [516.2219]
_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
[
  Mg  Mg0  4  0.0000  0.0000  0.0000  1
  Ni  Ni1  4  0.2500  0.2500  0.7500  1
  P  P2  4  0.0000  0.2500  0.3512  1
  S  S3  8  0.0000  0.0578  0.7552  1
  S  S4  8  0.2368  0.2500  0.4839  1
]