data_Ca2TiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   8.74
_cell_angle_alpha   158.19
_cell_angle_beta   154.97
_cell_angle_gamma   33.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiBe
_chemical_formula_sum   'Ca2 Ti1 Be1'
_cell_volume   104.84
_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
  Ca  Ca1  1  0.0  0.89  0.77  1.0
  Ca  Ca2  1  0.65  0.0  0.6  1.0
  Ti  Ti3  1  0.0  0.0  0.37  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Ca2TiBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.79
_cell_length_c   8.74
_cell_angle_alpha   102.51
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiBe
_chemical_formula_sum   'Ca2 Ti1 Be1'
_cell_volume   104.84
_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
  Ca  Ca0  1  0.05  0.4  0.05  1.0
  Ca  Ca1  1  0.23  0.13  0.13  1.0
  Ti  Ti2  1  0.63  0.63  0.63  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ca Ca Ti Be