data_CaTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   131.08
_cell_angle_beta   131.08
_cell_angle_gamma   71.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Be
_chemical_formula_sum   'Ca1 Ti2 Be1'
_cell_volume   74.46
_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  0.12  0.0  0.07  1.0
  Ti  Ti2  1  0.0  0.0  0.15  1.0
  Ti  Ti3  1  0.0  0.12  0.07  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_CaTi2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.12
_cell_angle_alpha   114.46
_cell_angle_beta   114.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Be
_chemical_formula_sum   'Ca1 Ti2 Be1'
_cell_volume   74.46
_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  0.07  0.96  0.96  1.0
  Ti  Ti1  1  0.15  0.15  0.15  1.0
  Ti  Ti2  1  0.96  0.07  0.96  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ca Ti Ti Be