data_[Hg4As2Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4345]
_cell_length_b [9.5685]
_cell_length_c [9.8311]
_cell_angle_alpha [70.9335]
_cell_angle_beta [77.3747]
_cell_angle_gamma [78.5673]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg4As2Br5]
_chemical_formula_sum '[Hg4 As2 Br5]'
_cell_volume [381.0797]
_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
[
  Hg  Hg0  2  0.1259  0.5757  0.6570  1
  Hg  Hg1  2  0.3794  0.7461  0.9659  1
  As  As2  2  0.0786  0.4152  0.9282  1
  Br  Br3  2  0.2265  0.6769  0.3766  1
  Br  Br4  2  0.4799  0.2010  0.3269  1
  Br  Br5  1  0.5000  0.0000  0.0000  1
]