data_BaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   7.94
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2
_chemical_formula_sum   'Ba2 Cr4'
_cell_volume   148.03
_cell_formula_units_Z   2
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
  Ba  Ba1  1  0.52  0.97  0.06  1.0
  Cr  Cr2  1  0.45  0.23  0.0  1.0
  Cr  Cr3  1  0.6  0.72  0.0  1.0
  Cr  Cr4  1  0.93  0.74  0.06  1.0
  Cr  Cr5  1  0.12  0.2  0.06  1.0

data_BaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   6.12
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2
_chemical_formula_sum   'Ba2 Cr4'
_cell_volume   148.03
_cell_formula_units_Z   2
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
  Ba  Ba1  1  0.48  0.94  0.03  1.0
  Cr  Cr2  1  0.07  0.94  0.26  1.0
  Cr  Cr3  1  0.4  -0.0  0.28  1.0
  Cr  Cr4  1  0.55  -0.0  0.77  1.0
  Cr  Cr5  1  0.88  0.94  0.8  1.0

Ba Ba Cr Cr Cr Cr
Ba Ba Cr Cr Cr Cr 0 1 - - o 0 1 o - o 0 5 o o o 2 5 o o o 3 4 o o o 