data_[Ca4Sn5Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.2535]
_cell_length_b [3.5212]
_cell_length_c [10.4184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Sn5Hg2]
_chemical_formula_sum '[Ca4 Sn5 Hg2]'
_cell_volume [302.3252]
_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
[
  Ca  Ca0  2  0.1771  0.5000  0.8868  1.0
  Ca  Ca1  2  0.2754  0.5000  0.4356  1.0
  Sn  Sn2  2  0.1822  0.0000  0.1624  1.0
  Sn  Sn3  2  0.4350  0.0000  0.6994  1.0
  Sn  Sn4  1  0.5000  0.0000  0.0000  1.0
  Hg  Hg5  2  0.0645  0.0000  0.6336  1.0
]