data_NaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   3.87
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr3
_chemical_formula_sum   'Na1 Cr3'
_cell_volume   64.88
_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  Na3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.75  0.94  0.19  1.0
  Cr  Cr1  1  0.72  0.0  0.21  1.0
  Cr  Cr2  1  0.69  0.94  0.23  1.0

data_NaCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   3.87
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr3
_chemical_formula_sum   'Na1 Cr3'
_cell_volume   64.88
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.69  0.94  0.23  1.0
  Cr  Cr2  1  0.72  0.0  0.21  1.0
  Cr  Cr3  1  0.75  0.94  0.19  1.0

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