data_Mn2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AgHg
_chemical_formula_sum   'Mn2 Ag1 Hg1'
_cell_volume   69.95
_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  0.58  0.37  0.69  1.0
  Mn  Mn3  1  0.58  0.63  0.69  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.17  0.0  0.0  1.0

data_Mn2AgHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.38
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn2AgHg
_chemical_formula_sum   'Mn2 Ag1 Hg1'
_cell_volume   69.99
_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  2  0.69  0.37  0.58  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.17  1.0

Mn Mn Ag Hg
Mn Mn Ag Hg 0 1 o o o 2 3 o o o 