data_Ta2BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   31.74
_cell_angle_beta   31.74
_cell_angle_gamma   31.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BP
_chemical_formula_sum   'Ta2 B1 P1'
_cell_volume   56.96
_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
  Ta  Ta2  1  0.0  0.0  0.86  1.0
  Ta  Ta3  1  0.0  0.0  0.62  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.74  1.0

data_Ta2BP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   3.36
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   108.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2BP
_chemical_formula_sum   'Ta4 B2 P2'
_cell_volume   113.92
_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
  Ta  Ta0  2  0.0  0.0  0.14  1.0
  Ta  Ta1  2  0.0  0.0  0.38  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  P  P3  2  0.0  0.0  0.26  1.0

Ta Ta B P
Ta Ta B P 0 3 o o o 0 2 o o + 1 3 o o o 