data_CaHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgMo2
_chemical_formula_sum   'Ca1 Hg1 Mo2'
_cell_volume   77.56
_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  0.85  0.0  0.0  1.0
  Mo  Mo2  1  0.43  0.56  0.4  1.0
  Mo  Mo3  1  0.43  0.44  0.4  1.0

data_CaHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   119.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgMo2
_chemical_formula_sum   'Ca1 Hg1 Mo2'
_cell_volume   77.56
_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  0.85  0.0  1.0
  Mo  Mo2  1  0.4  0.43  0.56  1.0
  Mo  Mo3  1  0.4  0.43  0.44  1.0

Ca Hg Mo Mo