data_InHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.48
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgMo2
_chemical_formula_sum   'In1 Hg1 Mo2'
_cell_volume   74.67
_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
  In  In1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.85  1.0
  Mo  Mo2  1  0.46  0.24  0.27  1.0
  Mo  Mo3  1  0.46  0.24  0.43  1.0

data_InHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.48
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgMo2
_chemical_formula_sum   'In1 Hg1 Mo2'
_cell_volume   74.67
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.85  1.0
  Mo  Mo2  1  0.46  0.24  0.27  1.0
  Mo  Mo3  1  0.46  0.24  0.43  1.0

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