data_[Cr1Re1Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Re  1.9000  1.3500  0.7125
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9737]
_cell_length_b [2.9737]
_cell_length_c [8.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CrReHg2]
_chemical_formula_sum '[Cr1 Re1 Hg2]'
_cell_volume [72.4910]
_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
[
  Cr  Cr0  1  0.5000  0.5000  0.7085  1
  Re  Re1  1  0.0000  0.0000  0.5481  1
  Hg  Hg2  1  0.0000  0.0000  0.9652  1
  Hg  Hg3  1  0.5000  0.5000  0.2782  1
]