data_BaGeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.27
_cell_angle_alpha   104.5
_cell_angle_beta   104.5
_cell_angle_gamma   42.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeP2
_chemical_formula_sum   'Ba1 Ge1 P2'
_cell_volume   103.7
_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  0.36  0.0  0.47  1.0
  Ge  Ge1  1  0.21  0.0  0.74  1.0
  P  P2  1  0.08  0.0  0.06  1.0
  P  P3  1  0.27  0.0  0.42  1.0

data_BaGeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.27
_cell_length_c   5.52
_cell_angle_alpha   104.5
_cell_angle_beta   111.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeP2
_chemical_formula_sum   'Ba1 Ge1 P2'
_cell_volume   103.7
_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  0.47  0.36  1.0
  Ge  Ge1  1  0.0  0.74  0.21  1.0
  P  P2  1  0.0  0.06  0.08  1.0
  P  P3  1  0.0  0.42  0.27  1.0

Ba Ge P P
Ba Ge P P 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o + 1 3 o o o 2 3 o o o 