data_[Sr1Hg2B1Mo1]
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
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6113]
_cell_length_b [4.6113]
_cell_length_c [5.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrHg2BMo]
_chemical_formula_sum '[Sr1 Hg2 B1 Mo1]'
_cell_volume [115.3176]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1
  Hg  Hg1  2  0.0000  0.5000  0.0000  1
  B  B2  1  0.0000  0.0000  0.0000  1
  Mo  Mo3  1  0.5000  0.5000  0.5000  1
]