data_Ba2ZrCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrCr
_chemical_formula_sum   'Ba2 Zr1 Cr1'
_cell_volume   133.3
_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  0.66  1.0
  Ba  Ba1  1  0.56  0.0  0.63  1.0
  Zr  Zr3  1  0.56  0.0  0.29  1.0
  Cr  Cr2  1  0.0  0.0  0.22  1.0

data_Ba2ZrCr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2ZrCr
_chemical_formula_sum   'Ba2 Zr1 Cr1'
_cell_volume   133.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.66  1.0
  Ba  Ba1  1  0.56  0.0  0.63  1.0
  Zr  Zr2  1  0.56  0.0  0.29  1.0
  Cr  Cr3  1  0.0  0.0  0.22  1.0

Ba Ba Zr Cr
Ba Ba Zr Cr 0 1 - o o 2 3 + o o 