data_[Ca10Hg4Bi10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3881]
_cell_length_b [4.7168]
_cell_length_c [11.7878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Hg2Bi5]
_chemical_formula_sum '[Ca10 Hg4 Bi10]'
_cell_volume [764.4257]
_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
[
  Ca  Ca0  4  0.0996  0.5000  0.8994  1
  Ca  Ca1  4  0.1913  0.5000  0.3184  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Hg  Hg3  4  0.1299  0.0000  0.6895  1
  Bi  Bi4  4  0.0710  0.0000  0.3524  1
  Bi  Bi5  4  0.2313  0.0000  0.1532  1
  Bi  Bi6  2  0.0000  0.0000  0.0000  1
]