data_[Er10Ni2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1044]
_cell_length_b [3.8076]
_cell_length_c [9.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er5NiS4]
_chemical_formula_sum '[Er10 Ni2 S8]'
_cell_volume [415.8599]
_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
[
  Er  Er0  4  0.0944  0.5000  0.9047  1
  Er  Er1  4  0.1950  0.0000  0.2928  1
  Er  Er2  2  0.0000  0.0000  0.5000  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.1040  0.5000  0.4096  1
  S  S5  4  0.1965  0.0000  0.7980  1
]