data_SrTiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiBe2
_chemical_formula_sum   'Sr1 Ti1 Be2'
_cell_volume   71.34
_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
  Sr  Sr2  1  0.43  0.43  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.43  0.51  1.0
  Be  Be1  1  0.43  0.0  0.51  1.0

data_SrTiBe2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.03
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   SrTiBe2
_chemical_formula_sum   'Sr2 Ti2 Be4'
_cell_volume   142.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Sr  Sr0  2  0.0  0.0  0.43  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Be  Be2  4  0.5  0.21  0.21  1.0

Sr Ti Be Be
Sr Ti Be Be 0 1 o o o 0 2 o o - 0 2 o o o 0 2 + o - 0 3 o o - 0 3 o o o 0 3 o + - 0 0 o o + 1 3 - o - 1 3 o o - 1 3 o o o 1 2 o - - 1 2 o o - 1 2 o o o 1 1 o o + 2 3 o o o 2 2 o o + 3 3 o o + 