data_MgBe2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   4.06
_cell_angle_alpha   122.12
_cell_angle_beta   122.12
_cell_angle_gamma   86.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Rh
_chemical_formula_sum   'Mg1 Be2 Rh1'
_cell_volume   45.86
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.97  0.48  1.0
  Be  Be1  1  0.97  0.0  0.48  1.0
  Rh  Rh3  1  0.0  0.0  0.96  1.0

data_MgBe2Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   133.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBe2Rh
_chemical_formula_sum   'Mg2 Be4 Rh2'
_cell_volume   91.72
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Be  Be1  4  0.02  0.02  0.52  1.0
  Rh  Rh2  2  0.0  0.0  0.96  1.0

Mg Be Be Rh
Mg Be Be Rh 0 3 o o - 1 2 - + o 