data_[Zr1Al1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8656]
_cell_length_b [4.5128]
_cell_length_c [5.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrAlMo2]
_chemical_formula_sum '[Zr1 Al1 Mo2]'
_cell_volume [69.4258]
_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  0.5117  0.0000  0.5011  1
  Al  Al1  1  0.1754  0.5000  0.7603  1
  Mo  Mo2  1  0.0044  0.0000  0.0145  1
  Mo  Mo3  1  0.8085  0.5000  0.2242  1
]