data_CrNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.72
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Hg
_chemical_formula_sum   'Cr1 Ni2 Hg1'
_cell_volume   54.61
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.84  0.86  0.0  1.0
  Ni  Ni3  1  0.0  0.86  1.0  1.0
  Hg  Hg1  1  0.84  0.0  1.0  1.0

data_CrNi2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   4.0
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrNi2Hg
_chemical_formula_sum   'Cr1 Ni2 Hg1'
_cell_volume   54.61
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.86  1.0
  Ni  Ni2  1  0.84  0.0  0.86  1.0
  Hg  Hg3  1  0.84  0.0  0.0  1.0

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