data_[Er3In12Cu3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.7158]
_cell_length_b [7.7158]
_cell_length_c [18.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ErIn4CuS8]
_chemical_formula_sum '[Er3 In12 Cu3 S24]'
_cell_volume [965.3920]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.9916  1.0
  In  In1  9  0.0163  0.5082  0.5025  1.0
  In  In2  3  0.0000  0.0000  0.3771  1.0
  Cu  Cu3  3  0.0000  0.0000  0.6249  1.0
  S  S4  9  0.0014  0.5007  0.2480  1.0
  S  S5  9  0.0215  0.5107  0.7539  1.0
  S  S6  3  0.0000  0.0000  0.2409  1.0
  S  S7  3  0.0000  0.0000  0.7524  1.0
]