data_NaZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.67
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Cr
_chemical_formula_sum   'Na1 Zr2 Cr1'
_cell_volume   88.25
_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
  Na  Na1  1  0.23  0.0  0.75  1.0
  Zr  Zr2  1  0.06  0.34  0.29  1.0
  Zr  Zr3  1  0.28  0.0  0.83  1.0
  Cr  Cr0  1  0.24  0.34  0.71  1.0

data_NaZr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.67
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Cr
_chemical_formula_sum   'Na1 Zr2 Cr1'
_cell_volume   88.25
_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
  Na  Na0  1  0.23  0.0  0.75  1.0
  Zr  Zr1  1  0.06  0.34  0.29  1.0
  Zr  Zr2  1  0.28  0.0  0.83  1.0
  Cr  Cr3  1  0.24  0.34  0.71  1.0

Na Zr Zr Cr
Na Zr Zr Cr 0 2 o o o 0 1 o o o 0 3 o o o 1 1 + o o 1 3 o o o 2 3 o o o 