data_BaCaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   50.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaBe2
_chemical_formula_sum   'Ba1 Ca1 Be2'
_cell_volume   108.12
_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  0.1  0.0  0.28  1.0
  Ca  Ca3  1  0.0  0.0  0.19  1.0
  Be  Be1  1  0.0  0.0  0.9  1.0
  Be  Be2  1  0.1  0.0  0.48  1.0

data_BaCaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.93
_cell_length_c   5.76
_cell_angle_alpha   115.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaBe2
_chemical_formula_sum   'Ba1 Ca1 Be2'
_cell_volume   108.12
_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  0.9  0.28  0.28  1.0
  Ca  Ca1  1  0.0  0.19  0.19  1.0
  Be  Be2  1  0.0  0.9  0.9  1.0
  Be  Be3  1  0.9  0.48  0.48  1.0

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