data_[Cr2Ni1Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.5303]
_cell_length_b [4.1216]
_cell_length_c [4.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cr2NiMo]
_chemical_formula_sum '[Cr2 Ni1 Mo1]'
_cell_volume [50.4539]
_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
[
  Cr  Cr0  1  0.0327  0.0000  0.0169  1
  Cr  Cr1  1  0.7940  0.5000  0.2226  1
  Ni  Ni2  1  0.1451  0.5000  0.7544  1
  Mo  Mo3  1  0.5283  0.0000  0.5061  1
]