data_NbCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   144.87
_cell_angle_beta   129.33
_cell_angle_gamma   63.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrMo2
_chemical_formula_sum   'Nb1 Cr1 Mo2'
_cell_volume   61.75
_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
  Nb  Nb3  1  0.0  0.22  0.03  1.0
  Cr  Cr0  1  0.0  0.0  0.67  1.0
  Mo  Mo1  1  0.0  0.22  0.4  1.0
  Mo  Mo2  1  0.0  0.0  0.19  1.0

data_NbCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.45
_cell_length_c   5.2
_cell_angle_alpha   115.34
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrMo2
_chemical_formula_sum   'Nb1 Cr1 Mo2'
_cell_volume   61.75
_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
  Nb  Nb0  1  0.97  0.2  0.2  1.0
  Cr  Cr1  1  0.33  0.33  0.33  1.0
  Mo  Mo2  1  0.6  0.82  0.82  1.0
  Mo  Mo3  1  0.81  0.81  0.81  1.0

Nb Cr Mo Mo
Nb Cr Mo Mo 0 1 o o - 2 3 o o o 