data_[Ca1Al2Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9455]
_cell_length_b [4.7268]
_cell_length_c [5.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaAl2Mo]
_chemical_formula_sum '[Ca1 Al2 Mo1]'
_cell_volume [74.9153]
_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  0.4377  0.0000  0.4727  1
  Al  Al1  1  0.8893  0.0000  0.9623  1
  Al  Al2  1  0.8924  0.5000  0.2503  1
  Mo  Mo3  1  0.2807  0.5000  0.8147  1
]