data_Sr2BeIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   120.6
_cell_angle_beta   120.6
_cell_angle_gamma   88.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BeIn
_chemical_formula_sum   'Sr2 Be1 In1'
_cell_volume   122.41
_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  0.0  0.77  0.99  1.0
  Sr  Sr3  1  0.77  0.0  0.99  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.99  1.0

data_Sr2BeIn
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   Sr2BeIn
_chemical_formula_sum   'Sr8 Be4 In4'
_cell_volume   489.65
_cell_formula_units_Z   4
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+1/2, y, z+1/2'
  6  '-x+1/2, -y, z+1/2'
  7  '-x+1/2, y, z+1/2'
  8  'x+1/2, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, z'
  11  '-x+1/2, y+1/2, z'
  12  'x+1/2, -y+1/2, z'
  13  'x, y+1/2, z+1/2'
  14  '-x, -y+1/2, z+1/2'
  15  '-x, y+1/2, z+1/2'
  16  '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  8  0.12  0.0  0.11  1.0
  Be  Be1  4  0.0  0.0  0.0  1.0
  In  In2  4  0.0  0.0  0.99  1.0

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