data_[Er4Tl2P1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6519]
_cell_length_b [3.8410]
_cell_length_c [8.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Er4Tl2PS]
_chemical_formula_sum '[Er4 Tl2 P1 S1]'
_cell_volume [201.4713]
_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  0.2373  0.5000  0.2026  1.0
  Er  Er1  2  0.2685  0.0000  0.7989  1.0
  Tl  Tl2  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  1  0.5000  0.0000  0.5000  1.0
  P  P4  1  0.5000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.0000  0.0000  1.0
]