data_[Ca4Hg4C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3735]
_cell_length_b [3.7799]
_cell_length_c [9.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaHgC]
_chemical_formula_sum '[Ca4 Hg4 C4]'
_cell_volume [269.9576]
_cell_formula_units_Z [4]
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  0.1008  0.5000  0.3444  1
  Hg  Hg1  4  0.1337  0.0000  0.8971  1
  C  C2  4  0.0802  0.0000  0.5376  1
]