data_[Sr2Hg2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2839]
_cell_length_b [6.9449]
_cell_length_c [7.7940]
_cell_angle_alpha [99.0093]
_cell_angle_beta [104.8507]
_cell_angle_gamma [90.1908]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrHgS2]
_chemical_formula_sum '[Sr2 Hg2 S4]'
_cell_volume [221.1390]
_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
[
  Sr  Sr0  1  0.0235  0.7677  0.8950  1.0
  Sr  Sr1  1  0.7819  0.3527  0.3903  1.0
  Hg  Hg2  1  0.2925  0.8562  0.4063  1.0
  Hg  Hg3  1  0.4883  0.2891  0.8631  1.0
  S  S4  1  0.1975  0.0921  0.2118  1.0
  S  S5  1  0.3824  0.6185  0.6019  1.0
  S  S6  1  0.6183  0.5890  0.0932  1.0
  S  S7  1  0.9231  0.1315  0.7127  1.0
]