data_BeHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   128.79
_cell_angle_beta   128.79
_cell_angle_gamma   75.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHgOs2
_chemical_formula_sum   'Be1 Hg1 Os2'
_cell_volume   58.85
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.83  1.0
  Os  Os2  1  0.0  0.0  0.67  1.0
  Os  Os3  1  0.0  0.0  0.83  1.0

data_BeHgOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   127.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeHgOs2
_chemical_formula_sum   'Be2 Hg2 Os4'
_cell_volume   117.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.17  0.0  0.17  1.0
  Os  Os2  2  0.17  0.0  0.17  1.0
  Os  Os3  2  0.33  0.0  0.33  1.0

Be Hg Os Os 0 3 o o - 0 1 o o - 1 3 o o o 1 2 o o o 2 3 o o o 