data_[Ba2Y1Er1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0977]
_cell_length_b [4.1094]
_cell_length_c [7.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba2YErS4]
_chemical_formula_sum '[Ba2 Y1 Er1 S4]'
_cell_volume [208.0718]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Ba  Ba1  1  0.5000  0.0000  0.5000  1
  Y  Y2  1  0.5000  0.5000  0.0000  1
  Er  Er3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2332  0.5000  0.2068  1
  S  S5  2  0.2612  0.0000  0.7919  1
]