data_[In2Hg4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0668]
_cell_length_b [6.7279]
_cell_length_c [9.3749]
_cell_angle_alpha [81.6802]
_cell_angle_beta [77.8537]
_cell_angle_gamma [72.7870]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InHg2Se]
_chemical_formula_sum '[In2 Hg4 Se2]'
_cell_volume [238.5998]
_cell_formula_units_Z [2]
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
[
  In  In0  1  0.5727  0.5833  0.7809  1.0
  In  In1  1  0.7943  0.8312  0.0842  1.0
  Hg  Hg2  1  0.1084  0.1700  0.1243  1.0
  Hg  Hg3  1  0.2539  0.2396  0.7587  1.0
  Hg  Hg4  1  0.5044  0.1963  0.4219  1.0
  Hg  Hg5  1  0.7095  0.6678  0.4309  1.0
  Se  Se6  1  0.4395  0.5337  0.0924  1.0
  Se  Se7  1  0.9249  0.8864  0.7716  1.0
]