data_[Ti2Hg1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0256]
_cell_length_b [3.1968]
_cell_length_c [22.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti2HgAs3]
_chemical_formula_sum '[Ti2 Hg1 As3]'
_cell_volume [356.1902]
_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
[
  Ti  Ti0  1  0.4986  0.0000  0.5041  1
  Ti  Ti1  1  0.9819  0.5000  0.5362  1
  Hg  Hg2  1  0.0202  0.5000  0.2916  1
  As  As3  1  0.2559  0.0000  0.6080  1
  As  As4  1  0.7369  0.0000  0.6150  1
  As  As5  1  0.9988  0.0000  0.4451  1
]