data_[Sr4Zr4Ni4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7452]
_cell_length_b [13.0670]
_cell_length_c [9.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrZrNiS3]
_chemical_formula_sum '[Sr4 Zr4 Ni4 S12]'
_cell_volume [471.6629]
_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
[
  Sr  Sr0  4  0.0000  0.2535  0.2500  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Ni  Ni2  4  0.0000  0.4726  0.7500  1
  S  S3  8  0.0000  0.3660  0.5623  1
  S  S4  4  0.0000  0.0724  0.7500  1
]