data_BaCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.78
_cell_angle_alpha   109.86
_cell_angle_beta   109.86
_cell_angle_gamma   51.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrMo2
_chemical_formula_sum   'Ba1 Cr1 Mo2'
_cell_volume   98.43
_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  0.75  0.0  0.14  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.17  0.0  0.76  1.0
  Mo  Mo3  1  0.33  0.0  0.52  1.0

data_BaCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.47
_cell_length_c   6.74
_cell_angle_alpha   71.23
_cell_angle_beta   73.21
_cell_angle_gamma   64.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrMo2
_chemical_formula_sum   'Ba1 Cr1 Mo2'
_cell_volume   98.43
_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  0.0  0.61  0.14  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.41  0.76  1.0
  Mo  Mo3  1  0.0  0.81  0.52  1.0

Ba Cr Mo Mo