data_MnBeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.99
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   103.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeHg2
_chemical_formula_sum   'Mn1 Be1 Hg2'
_cell_volume   69.52
_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
  Mn  Mn3  1  0.32  0.0  0.83  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.8  1.0  0.35  1.0
  Hg  Hg2  1  0.91  1.0  0.31  1.0

data_MnBeHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.08
_cell_length_b   3.99
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   103.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnBeHg2
_chemical_formula_sum   'Mn1 Be1 Hg2'
_cell_volume   69.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.32  0.0  0.83  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.8  0.0  0.35  1.0
  Hg  Hg3  1  0.91  0.0  0.31  1.0

Mn Be Hg Hg
Mn Be Hg Hg 0 1 o o + 1 3 - - o 2 3 o o o 