data_Ca2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   4.04
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiHg
_chemical_formula_sum   'Ca2 Ni1 Hg1'
_cell_volume   101.78
_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
  Ca  Ca0  1  0.96  0.02  0.01  1.0
  Ca  Ca1  1  0.0  0.0  0.93  1.0
  Ni  Ni3  1  0.0  0.0  0.03  1.0
  Hg  Hg2  1  0.96  0.02  0.11  1.0

data_Ca2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.04
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiHg
_chemical_formula_sum   'Ca2 Ni1 Hg1'
_cell_volume   101.78
_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
  Ca  Ca0  1  0.0  0.0  0.93  1.0
  Ca  Ca1  1  0.96  0.02  0.01  1.0
  Ni  Ni2  1  0.0  0.0  0.03  1.0
  Hg  Hg3  1  0.96  0.02  0.11  1.0

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