data_BaZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Cr
_chemical_formula_sum   'Ba1 Zr2 Cr1'
_cell_volume   89.71
_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  0.5  0.5  0.0  1.0
  Zr  Zr2  1  0.0  0.5  0.79  1.0
  Zr  Zr3  1  0.5  0.0  0.79  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0

data_BaZr2Cr
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   BaZr2Cr
_chemical_formula_sum   'Ba1 Zr2 Cr1'
_cell_volume   89.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  -0.0  1.0
  Zr  Zr1  2  0.0  0.5  0.79  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

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