data_BaHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.54
_cell_angle_alpha   109.93
_cell_angle_beta   109.93
_cell_angle_gamma   50.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgP2
_chemical_formula_sum   'Ba1 Hg1 P2'
_cell_volume   112.81
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.77  0.0  0.56  1.0
  P  P2  1  0.29  0.0  0.08  1.0
  P  P3  1  0.25  0.0  0.05  1.0

data_BaHgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   5.33
_cell_length_c   5.54
_cell_angle_alpha   109.93
_cell_angle_beta   90.0
_cell_angle_gamma   115.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgP2
_chemical_formula_sum   'Ba1 Hg1 P2'
_cell_volume   112.81
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.23  0.44  1.0
  P  P2  1  0.0  0.71  0.92  1.0
  P  P3  1  0.0  0.75  0.95  1.0

Ba Hg P P
Ba Hg P P 0 3 o o o 0 2 o o o 0 1 - o - 2 3 o o o 