data_BaPm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   130.63
_cell_angle_beta   130.63
_cell_angle_gamma   72.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPm3
_chemical_formula_sum   'Ba1 Pm3'
_cell_volume   153.6
_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
  Pm  Pm1  1  0.0  0.71  0.62  1.0
  Pm  Pm2  1  0.71  0.0  0.62  1.0
  Pm  Pm3  1  0.0  0.0  0.23  1.0

data_BaPm3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   126.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaPm3
_chemical_formula_sum   'Ba2 Pm6'
_cell_volume   307.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pm  Pm1  4  0.15  0.15  0.91  1.0
  Pm  Pm2  2  0.0  0.0  0.23  1.0

Ba Pm Pm Pm
Ba Pm Pm Pm 0 3 o o o 0 1 o - - 0 2 - o - 1 2 - + o 