data_[Nd2Er2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0427]
_cell_length_b [6.7586]
_cell_length_c [11.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdErHg6]
_chemical_formula_sum '[Nd2 Er2 Hg12]'
_cell_volume [395.5727]
_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
[
  Nd  Nd0  2  0.5000  0.0000  0.5875  1.0
  Er  Er1  2  0.0000  0.0000  0.9122  1.0
  Hg  Hg2  4  0.0000  0.2393  0.1680  1.0
  Hg  Hg3  4  0.5000  0.2485  0.3354  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4151  1.0
  Hg  Hg5  2  0.5000  0.0000  0.0787  1.0
]