data_MgZr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Rh
_chemical_formula_sum   'Mg1 Zr2 Rh1'
_cell_volume   77.83
_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  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.32  0.0  0.8  1.0
  Zr  Zr3  1  0.0  0.32  0.8  1.0
  Rh  Rh1  1  0.32  0.32  0.0  1.0

data_MgZr2Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZr2Rh
_chemical_formula_sum   'Mg2 Zr4 Rh2'
_cell_volume   155.65
_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
  Zr  Zr1  4  0.16  0.16  0.8  1.0
  Rh  Rh2  2  0.32  0.0  -0.0  1.0

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