data_Hg2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.56
_cell_angle_alpha   113.95
_cell_angle_beta   113.95
_cell_angle_gamma   37.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoAs
_chemical_formula_sum   'Hg2 Mo1 As1'
_cell_volume   81.45
_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
  Hg  Hg1  1  0.95  0.0  0.19  1.0
  Hg  Hg2  1  0.13  0.0  0.09  1.0
  Mo  Mo3  1  0.54  0.0  0.11  1.0
  As  As0  1  0.54  0.0  0.15  1.0

data_Hg2MoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.18
_cell_length_c   5.56
_cell_angle_alpha   113.95
_cell_angle_beta   90.0
_cell_angle_gamma   108.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoAs
_chemical_formula_sum   'Hg2 Mo1 As1'
_cell_volume   81.45
_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
  Hg  Hg0  1  0.0  0.05  0.81  1.0
  Hg  Hg1  1  0.0  0.87  0.91  1.0
  Mo  Mo2  1  0.0  0.46  0.89  1.0
  As  As3  1  0.0  0.46  0.85  1.0

Hg Hg Mo As