data_Ca2AlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.63
_cell_angle_alpha   106.92
_cell_angle_beta   106.92
_cell_angle_gamma   29.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlMo
_chemical_formula_sum   'Ca2 Al1 Mo1'
_cell_volume   95.61
_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
  Ca  Ca1  1  0.2  0.0  0.34  1.0
  Ca  Ca2  1  0.43  0.0  0.68  1.0
  Al  Al0  1  0.74  0.0  0.25  1.0
  Mo  Mo3  1  0.44  0.0  0.78  1.0

data_Ca2AlMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.63
_cell_length_c   5.99
_cell_angle_alpha   106.92
_cell_angle_beta   104.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlMo
_chemical_formula_sum   'Ca2 Al1 Mo1'
_cell_volume   95.61
_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
  Ca  Ca0  1  0.0  0.34  0.2  1.0
  Ca  Ca1  1  0.0  0.68  0.43  1.0
  Al  Al2  1  0.0  0.25  0.74  1.0
  Mo  Mo3  1  0.0  0.78  0.44  1.0

Ca Ca Al Mo
Ca Ca Al Mo 0 1 o o o 0 2 o o o 0 2 - o o 1 3 o o o 1 2 o o + 2 3 o o - 2 2 + - o 