data_NaCrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.41
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrAs2
_chemical_formula_sum   'Na1 Cr1 As2'
_cell_volume   76.51
_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  0.56  1.0
  Cr  Cr2  1  0.36  0.21  0.86  1.0
  As  As0  1  0.36  0.21  0.21  1.0
  As  As1  1  0.0  0.0  0.29  1.0

data_NaCrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.41
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrAs2
_chemical_formula_sum   'Na1 Cr1 As2'
_cell_volume   76.51
_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  0.56  1.0
  Cr  Cr1  1  0.36  0.21  0.86  1.0
  As  As2  1  0.0  0.0  0.29  1.0
  As  As3  1  0.36  0.21  0.21  1.0

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