data_TaBeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeP2
_chemical_formula_sum   'Ta1 Be1 P2'
_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  Ta3  1  0.0  0.0  0.49  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.68  0.0  0.58  1.0
  P  P2  1  0.68  0.0  0.4  1.0

data_TaBeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeP2
_chemical_formula_sum   'Ta1 Be1 P2'
_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  Ta0  1  0.0  0.0  0.49  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.68  0.0  0.4  1.0
  P  P3  1  0.68  0.0  0.58  1.0

Ta Be P P
Ta Be P P 0 3 - o o 0 2 - o o 0 1 o o + 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o 2 3 o o o 