data_[Ta1Cr2Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9704]
_cell_length_b [2.9704]
_cell_length_c [7.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaCr2Hg]
_chemical_formula_sum '[Ta1 Cr2 Hg1]'
_cell_volume [63.5276]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.7863  1
  Cr  Cr1  1  0.0000  0.0000  0.0364  1
  Cr  Cr2  1  0.5000  0.5000  0.2007  1
  Hg  Hg3  1  0.0000  0.0000  0.4766  1
]