data_SrVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.99
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrVHg2
_chemical_formula_sum   'Sr1 V1 Hg2'
_cell_volume   90.31
_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
  Sr  Sr2  1  0.32  0.49  0.81  1.0
  V  V3  1  0.31  0.0  0.44  1.0
  Hg  Hg0  1  0.63  0.49  0.48  1.0
  Hg  Hg1  1  0.39  0.0  0.41  1.0

data_SrVHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   4.99
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrVHg2
_chemical_formula_sum   'Sr1 V1 Hg2'
_cell_volume   90.31
_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
  Sr  Sr0  1  0.32  0.0  0.81  1.0
  V  V1  1  0.31  0.5  0.44  1.0
  Hg  Hg2  1  0.39  0.5  0.41  1.0
  Hg  Hg3  1  0.63  0.0  0.48  1.0

Sr V Hg Hg
Sr V Hg Hg 0 2 o o o 0 2 - o o 1 3 o o o 1 2 o o o 1 2 o - o 2 3 o o o 2 3 o + o 