data_[Er12Sn2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4841]
_cell_length_b [3.9534]
_cell_length_c [8.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6SnP3S2]
_chemical_formula_sum '[Er12 Sn2 P6 S4]'
_cell_volume [546.5099]
_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
[
  Er  Er0  4  0.0000  0.0000  0.2697  1.0
  Er  Er1  4  0.1658  0.5000  0.5903  1.0
  Er  Er2  4  0.1739  0.5000  0.0821  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1665  0.0000  0.8310  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1702  0.0000  0.3403  1.0
]