data_CaNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   127.99
_cell_angle_beta   127.99
_cell_angle_gamma   76.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Hg
_chemical_formula_sum   'Ca1 Nb2 Hg1'
_cell_volume   84.37
_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  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.07  1.0
  Nb  Nb3  1  0.0  0.28  0.04  1.0
  Hg  Hg1  1  0.28  0.0  0.04  1.0

data_CaNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.19
_cell_angle_alpha   116.0
_cell_angle_beta   116.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Hg
_chemical_formula_sum   'Ca1 Nb2 Hg1'
_cell_volume   84.37
_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  0.0  1.0
  Nb  Nb1  1  0.24  0.28  0.24  1.0
  Nb  Nb2  1  0.93  0.0  0.93  1.0
  Hg  Hg3  1  0.96  0.0  0.24  1.0

Ca Nb Nb Hg