data_CaBeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   133.81
_cell_angle_beta   121.54
_cell_angle_gamma   77.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeHg2
_chemical_formula_sum   'Ca1 Be1 Hg2'
_cell_volume   89.98
_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  Ca1  1  0.0  0.6  0.92  1.0
  Be  Be0  1  0.0  0.0  0.74  1.0
  Hg  Hg2  1  0.0  0.0  0.17  1.0
  Hg  Hg3  1  0.09  0.0  0.47  1.0

data_CaBeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   5.2
_cell_length_c   5.32
_cell_angle_alpha   119.23
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeHg2
_chemical_formula_sum   'Ca1 Be1 Hg2'
_cell_volume   89.98
_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  1  0.4  0.32  0.32  1.0
  Be  Be1  1  0.0  0.74  0.74  1.0
  Hg  Hg2  1  0.0  0.17  0.17  1.0
  Hg  Hg3  1  0.0  0.47  0.39  1.0

Ca Be Hg Hg
Ca Be Hg Hg 0 2 o + + 1 3 o o o 2 3 o o o 