data_[Ca6Er8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0794]
_cell_length_b [11.0991]
_cell_length_c [7.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(ErS2)4]
_chemical_formula_sum '[Ca6 Er8 S16]'
_cell_volume [685.1557]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.2500  0.2500  0.0000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  Er  Er4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0000  0.2455  0.0000  1.0
  S  S6  4  0.0000  0.2471  0.5000  1.0
  S  S7  4  0.2378  0.0000  0.4856  1.0
  S  S8  4  0.2440  0.0000  0.9932  1.0
]