data_BaNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.78
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   98.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Cr
_chemical_formula_sum   'Ba1 Nb2 Cr1'
_cell_volume   92.66
_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
  Ba  Ba0  1  0.41  0.0  0.91  1.0
  Nb  Nb2  1  0.1  0.89  0.18  1.0
  Nb  Nb3  1  0.85  0.89  0.63  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0

data_BaNb2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.78
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   98.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Cr
_chemical_formula_sum   'Ba1 Nb2 Cr1'
_cell_volume   92.66
_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
  Ba  Ba0  1  0.41  0.0  0.91  1.0
  Nb  Nb1  1  0.1  0.89  0.18  1.0
  Nb  Nb2  1  0.85  0.89  0.63  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Ba Nb Nb Cr