data_MnCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr2Hg
_chemical_formula_sum   'Mn1 Cr2 Hg1'
_cell_volume   55.3
_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  Mn3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.93  0.0  0.43  1.0
  Cr  Cr1  1  0.93  0.0  0.8  1.0
  Hg  Hg2  1  0.0  0.0  0.61  1.0

data_MnCr2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnCr2Hg
_chemical_formula_sum   'Mn1 Cr2 Hg1'
_cell_volume   55.31
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.93  0.0  0.43  1.0
  Cr  Cr2  1  0.93  0.0  0.8  1.0
  Hg  Hg3  1  0.0  0.0  0.61  1.0

Mn Cr Cr Hg
Mn Cr Cr Hg 0 2 - o - 1 3 + o o 2 3 + o o 