data_[Ba8Er4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1194]
_cell_length_b [18.0209]
_cell_length_c [12.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErMnS5]
_chemical_formula_sum '[Ba8 Er4 Mn4 S20]'
_cell_volume [963.2187]
_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
[
  Ba  Ba0  4  0.0000  0.1249  0.6913  1.0
  Ba  Ba1  4  0.0000  0.1261  0.3344  1.0
  Er  Er2  4  0.0000  0.2002  0.0294  1.0
  Mn  Mn3  4  0.0000  0.4400  0.4274  1.0
  S  S4  4  0.0000  0.0426  0.0047  1.0
  S  S5  4  0.0000  0.3036  0.6652  1.0
  S  S6  4  0.0000  0.3148  0.3820  1.0
  S  S7  4  0.0000  0.3443  0.0136  1.0
  S  S8  4  0.0000  0.4979  0.2759  1.0
]