data_MnVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVHg2
_chemical_formula_sum   'Mn1 V1 Hg2'
_cell_volume   73.26
_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  Mn2  1  0.08  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.54  0.97  0.51  1.0
  Hg  Hg1  1  0.54  0.03  0.51  1.0

data_MnVHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.01
_cell_length_b   3.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   103.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnVHg2
_chemical_formula_sum   'Mn1 V1 Hg2'
_cell_volume   73.26
_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  0.08  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.54  0.5  0.03  1.0
  Hg  Hg3  1  0.54  0.5  0.97  1.0

Mn V Hg Hg