data_BaBeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.53
_cell_angle_alpha   104.14
_cell_angle_beta   104.14
_cell_angle_gamma   64.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeP2
_chemical_formula_sum   'Ba1 Be1 P2'
_cell_volume   92.3
_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  0.93  0.0  0.65  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.48  0.0  0.48  1.0
  P  P3  1  0.39  0.0  0.82  1.0

data_BaBeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.53
_cell_angle_alpha   75.86
_cell_angle_beta   75.86
_cell_angle_gamma   64.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeP2
_chemical_formula_sum   'Ba1 Be1 P2'
_cell_volume   92.3
_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  0.07  0.0  0.65  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.52  0.0  0.48  1.0
  P  P3  1  0.61  0.0  0.82  1.0

Ba Be P P