data_Ca2BeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   5.17
_cell_angle_alpha   114.17
_cell_angle_beta   114.17
_cell_angle_gamma   34.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeHg
_chemical_formula_sum   'Ca2 Be1 Hg1'
_cell_volume   98.69
_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  0.31  0.0  0.17  1.0
  Ca  Ca2  1  0.1  0.0  0.4  1.0
  Be  Be0  1  0.59  0.0  0.31  1.0
  Hg  Hg3  1  0.25  0.0  0.12  1.0

data_Ca2BeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.17
_cell_length_c   6.13
_cell_angle_alpha   114.17
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeHg
_chemical_formula_sum   'Ca2 Be1 Hg1'
_cell_volume   98.69
_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  0.0  0.17  0.31  1.0
  Ca  Ca1  1  0.0  0.4  0.1  1.0
  Be  Be2  1  0.0  0.31  0.59  1.0
  Hg  Hg3  1  0.0  0.12  0.25  1.0

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