data_Zr2CdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.24
_cell_angle_alpha   99.95
_cell_angle_beta   99.95
_cell_angle_gamma   33.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CdMo
_chemical_formula_sum   'Zr2 Cd1 Mo1'
_cell_volume   81.35
_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
  Zr  Zr2  1  0.07  0.0  0.11  1.0
  Zr  Zr3  1  0.79  0.0  0.77  1.0
  Cd  Cd0  1  0.56  0.0  0.6  1.0
  Mo  Mo1  1  0.52  0.0  0.25  1.0

data_Zr2CdMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.24
_cell_length_c   5.35
_cell_angle_alpha   99.95
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CdMo
_chemical_formula_sum   'Zr2 Cd1 Mo1'
_cell_volume   81.35
_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
  Zr  Zr0  1  0.0  0.11  0.07  1.0
  Zr  Zr1  1  0.0  0.77  0.79  1.0
  Cd  Cd2  1  0.0  0.6  0.56  1.0
  Mo  Mo3  1  0.0  0.25  0.52  1.0

Zr Zr Cd Mo
Zr Zr Cd Mo 0 1 - o - 0 3 o o o 1 2 o o o 2 3 o o o 