data_Ba2CaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   7.81
_cell_length_c   7.81
_cell_angle_alpha   43.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaBe
_chemical_formula_sum   'Ba2 Ca1 Be1'
_cell_volume   172.0
_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  0.69  1.0
  Ba  Ba1  1  0.07  0.0  0.73  1.0
  Ca  Ca3  1  0.07  0.0  0.42  1.0
  Be  Be2  1  0.0  0.0  0.48  1.0

data_Ba2CaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.73
_cell_length_c   7.81
_cell_angle_alpha   111.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaBe
_chemical_formula_sum   'Ba2 Ca1 Be1'
_cell_volume   172.0
_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  0.69  0.69  1.0
  Ba  Ba1  1  0.93  0.73  0.73  1.0
  Ca  Ca2  1  0.93  0.42  0.42  1.0
  Be  Be3  1  0.0  0.48  0.48  1.0

Ba Ba Ca Be
Ba Ba Ca Be 0 1 o o o 2 3 o o o 