data_BaBe2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.69
_cell_angle_alpha   107.46
_cell_angle_beta   107.46
_cell_angle_gamma   59.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2In
_chemical_formula_sum   'Ba1 Be2 In1'
_cell_volume   93.32
_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  0.08  0.0  0.87  1.0
  Be  Be1  1  0.02  0.0  0.17  1.0
  Be  Be2  1  0.83  0.0  0.22  1.0
  In  In3  1  0.43  0.0  0.16  1.0

data_BaBe2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.16
_cell_length_c   6.69
_cell_angle_alpha   107.46
_cell_angle_beta   90.0
_cell_angle_gamma   119.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2In
_chemical_formula_sum   'Ba1 Be2 In1'
_cell_volume   93.32
_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  0.92  0.13  1.0
  Be  Be1  1  0.0  0.17  0.78  1.0
  Be  Be2  1  0.0  0.98  0.83  1.0
  In  In3  1  0.0  0.57  0.84  1.0

Ba Be Be In