data_[Er12Hg2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
  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 [17.2870]
_cell_length_b [3.9450]
_cell_length_c [8.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6HgP3S2]
_chemical_formula_sum '[Er12 Hg2 P6 S4]'
_cell_volume [536.4608]
_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  0.0024  0.0000  0.2726  1.0
  Er  Er1  4  0.1655  0.5000  0.5921  1.0
  Er  Er2  4  0.1749  0.5000  0.0888  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1653  0.0000  0.8353  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1700  0.0000  0.3419  1.0
]