data_[Er2U1Cu1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  U  1.3800  1.7500  0.9913
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.4114]
_cell_length_b [6.4114]
_cell_length_c [5.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Er2UCuS6]
_chemical_formula_sum '[Er2 U1 Cu1 S6]'
_cell_volume [245.9087]
_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
[
  Er  Er0  2  0.0000  0.5000  0.9895  1
  U  U1  1  0.5000  0.5000  0.6127  1
  Cu  Cu2  1  0.0000  0.0000  0.5485  1
  S  S3  4  0.2358  0.2358  0.7400  1
  S  S4  1  0.0000  0.0000  0.1810  1
  S  S5  1  0.5000  0.5000  0.1656  1
]