data_[Er4Hf4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7280]
_cell_length_b [13.8999]
_cell_length_c [8.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Er2Hf2S7]
_chemical_formula_sum '[Er4 Hf4 S14]'
_cell_volume [425.2271]
_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  2  0.0000  0.0000  0.7883  1
  Er  Er1  2  0.0000  0.5000  0.8206  1
  Hf  Hf2  4  0.0000  0.2553  0.5880  1
  S  S3  4  0.0000  0.1488  0.2806  1
  S  S4  4  0.0000  0.1868  0.8950  1
  S  S5  4  0.0000  0.3860  0.1030  1
  S  S6  2  0.0000  0.5000  0.5119  1
]