data_CaAlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.26
_cell_angle_alpha   103.15
_cell_angle_beta   103.15
_cell_angle_gamma   30.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlMo2
_chemical_formula_sum   'Ca1 Al1 Mo2'
_cell_volume   73.3
_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  0.52  0.0  0.56  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.21  0.0  0.14  1.0
  Mo  Mo3  1  0.84  0.0  0.97  1.0

data_CaAlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.26
_cell_length_c   5.33
_cell_angle_alpha   103.15
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlMo2
_chemical_formula_sum   'Ca1 Al1 Mo2'
_cell_volume   73.3
_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  0.56  0.52  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.14  0.21  1.0
  Mo  Mo3  1  0.0  0.97  0.84  1.0

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