data_[Er12B2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6923]
_cell_length_b [11.5727]
_cell_length_c [6.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6BS5]
_chemical_formula_sum '[Er12 B2 S10]'
_cell_volume [489.0573]
_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  8  0.2332  0.1554  0.2340  1
  Er  Er1  4  0.2318  0.0000  0.7649  1
  B  B2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.1720  0.5000  1
  S  S4  4  0.0000  0.3339  0.0000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]