data_Zr2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   149.32
_cell_angle_beta   132.12
_cell_angle_gamma   57.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgB
_chemical_formula_sum   'Zr2 Hg1 B1'
_cell_volume   72.21
_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
  Zr  Zr2  1  0.0  0.0  0.03  1.0
  Zr  Zr3  1  0.53  0.0  0.03  1.0
  Hg  Hg1  1  0.0  0.34  0.01  1.0
  B  B0  1  0.0  0.0  0.03  1.0

data_Zr2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.68
_cell_length_c   5.77
_cell_angle_alpha   113.94
_cell_angle_beta   105.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgB
_chemical_formula_sum   'Zr2 Hg1 B1'
_cell_volume   72.21
_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
  Zr  Zr0  1  0.5  0.97  0.5  1.0
  Zr  Zr1  1  0.97  0.97  0.97  1.0
  Hg  Hg2  1  0.99  0.33  0.33  1.0
  B  B3  1  0.97  0.97  0.97  1.0

Zr Zr Hg B 0 3 o o o 0 1 o o o 0 1 - o o 0 2 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 1 o + + 1 3 o o o 1 3 + o o 2 3 o o o 