data_[Er12As4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5056]
_cell_length_b [13.1565]
_cell_length_c [6.6276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3AsS6]
_chemical_formula_sum '[Er12 As4 S24]'
_cell_volume [916.0395]
_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
[
  Er  Er0  8  0.1831  0.1004  0.9834  1.0
  Er  Er1  4  0.0000  0.4030  0.8906  1.0
  As  As2  4  0.0000  0.1786  0.5071  1.0
  S  S3  8  0.1611  0.2612  0.6846  1.0
  S  S4  8  0.1648  0.4716  0.1848  1.0
  S  S5  4  0.0000  0.0141  0.7455  1.0
  S  S6  4  0.0000  0.2315  0.1367  1.0
]