data_CaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.12
_cell_angle_alpha   98.75
_cell_angle_beta   98.75
_cell_angle_gamma   36.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Mo
_chemical_formula_sum   'Ca1 Hg2 Mo1'
_cell_volume   92.34
_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
  Hg  Hg1  1  0.62  0.0  0.31  1.0
  Hg  Hg2  1  0.98  0.0  0.73  1.0
  Mo  Mo3  1  0.3  0.0  0.02  1.0

data_CaHg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.05
_cell_length_c   6.12
_cell_angle_alpha   98.75
_cell_angle_beta   90.0
_cell_angle_gamma   108.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Mo
_chemical_formula_sum   'Ca1 Hg2 Mo1'
_cell_volume   92.34
_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
  Hg  Hg1  1  0.0  0.02  0.27  1.0
  Hg  Hg2  1  0.0  0.38  0.69  1.0
  Mo  Mo3  1  0.0  0.7  0.98  1.0

Ca Hg Hg Mo
Ca Hg Hg Mo 0 2 - o - 0 3 o o o 1 3 o o o 