data_BaBeAs
_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   147.39
_cell_angle_beta   144.14
_cell_angle_gamma   49.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeAs
_chemical_formula_sum   'Ba1 Be1 As1'
_cell_volume   72.84
_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  Ba1  1  0.0  0.0  0.75  1.0
  Be  Be2  1  0.0  0.0  0.96  1.0
  As  As0  1  0.0  0.0  0.46  1.0

data_BaBeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.78
_cell_length_c   6.14
_cell_angle_alpha   107.93
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeAs
_chemical_formula_sum   'Ba1 Be1 As1'
_cell_volume   72.84
_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  0.75  0.75  1.0
  Be  Be1  1  0.0  0.96  0.96  1.0
  As  As2  1  0.0  0.46  0.46  1.0

Ba Be As
Ba Be As 0 1 o o o 0 2 o o o 