data_[Li1Cu1Hg2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0450]
_cell_length_b [7.1170]
_cell_length_c [7.1534]
_cell_angle_alpha [62.8398]
_cell_angle_beta [70.3594]
_cell_angle_gamma [78.7201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCu(HgBr3)2]
_chemical_formula_sum '[Li1 Cu1 Hg2 Br6]'
_cell_volume [300.1729]
_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
[
  Li  Li0  1  0.4494  0.8051  0.3821  1
  Cu  Cu1  1  0.8120  0.1690  0.5390  1
  Hg  Hg2  1  0.2235  0.1598  0.7834  1
  Hg  Hg3  1  0.5898  0.5313  0.9417  1
  Br  Br4  1  0.2051  0.1506  0.4249  1
  Br  Br5  1  0.2497  0.5252  0.7767  1
  Br  Br6  1  0.2586  0.8030  0.1183  1
  Br  Br7  1  0.7181  0.5013  0.2709  1
  Br  Br8  1  0.7244  0.8558  0.5410  1
  Br  Br9  1  0.7543  0.1605  0.8988  1
]