data_[Ce2Zr2Ni2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [P2_1/m]
_cell_length_a [7.7247]
_cell_length_b [3.7244]
_cell_length_c [8.2442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeZrNiS3]
_chemical_formula_sum '[Ce2 Zr2 Ni2 S6]'
_cell_volume [230.2726]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  2  0.1833  0.7500  0.2402  1
  Zr  Zr1  2  0.3224  0.2500  0.8334  1
  Ni  Ni2  2  0.0926  0.7500  0.5966  1
  S  S3  2  0.0970  0.7500  0.8666  1
  S  S4  2  0.2241  0.2500  0.5140  1
  S  S5  2  0.4360  0.2500  0.1678  1
]