data_BaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   149.47
_cell_angle_beta   140.39
_cell_angle_gamma   50.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2
_chemical_formula_sum   'Ba1 Cr2'
_cell_volume   85.89
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.38  1.0
  Cr  Cr2  1  0.0  0.0  0.25  1.0

data_BaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.36
_cell_length_c   6.43
_cell_angle_alpha   109.81
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2
_chemical_formula_sum   'Ba1 Cr2'
_cell_volume   85.89
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.62  0.62  0.62  1.0
  Cr  Cr2  1  0.75  0.75  0.75  1.0

Ba Cr Cr
Ba Cr Cr 0 2 o o o 1 2 o o o 