data_SrMg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   38.19
_cell_angle_beta   38.19
_cell_angle_gamma   38.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Be
_chemical_formula_sum   'Sr1 Mg2 Be1'
_cell_volume   92.58
_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  Sr3  1  0.0  0.0  0.97  1.0
  Mg  Mg1  1  0.0  0.0  0.96  1.0
  Mg  Mg2  1  0.0  0.0  0.99  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_SrMg2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.32
_cell_length_b   4.23
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   112.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrMg2Be
_chemical_formula_sum   'Sr2 Mg4 Be2'
_cell_volume   185.15
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sr0  2  -0.0  0.0  0.03  1.0
  Mg  Mg1  2  -0.0  0.0  0.01  1.0
  Mg  Mg2  2  -0.0  0.0  0.04  1.0
  Be  Be3  2  -0.0  0.0  0.0  1.0

Sr Mg Mg Be
Sr Mg Mg Be 0 1 o o o 0 2 o o o 2 3 o o + 