data_NaCaAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaAsO4
_chemical_formula_sum   'Na2 Ca2 As2 O8'
_cell_volume   199.79
_cell_formula_units_Z   2
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  0.95  0.69  0.46  1.0
  Na  Na1  1  0.95  0.31  0.82  1.0
  Ca  Ca2  1  0.0  0.0  0.64  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  As  As4  1  0.95  0.62  0.46  1.0
  As  As5  1  0.95  0.38  0.82  1.0
  O  O6  1  0.95  0.65  0.06  1.0
  O  O7  1  0.95  0.35  0.22  1.0
  O  O8  1  0.95  0.35  0.42  1.0
  O  O9  1  0.95  0.65  0.86  1.0
  O  O10  1  0.35  0.66  0.46  1.0
  O  O11  1  0.55  0.34  0.82  1.0
  O  O12  1  0.55  0.66  0.46  1.0
  O  O13  1  0.35  0.34  0.82  1.0

data_NaCaAsO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaAsO4
_chemical_formula_sum   'Na2 Ca2 As2 O8'
_cell_volume   199.79
_cell_formula_units_Z   2
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  0.95  0.31  0.82  1.0
  Na  Na1  1  0.95  0.69  0.46  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.64  1.0
  As  As4  1  0.95  0.38  0.82  1.0
  As  As5  1  0.95  0.62  0.46  1.0
  O  O6  1  0.35  0.34  0.82  1.0
  O  O7  1  0.35  0.66  0.46  1.0
  O  O8  1  0.55  0.34  0.82  1.0
  O  O9  1  0.55  0.66  0.46  1.0
  O  O10  1  0.95  0.35  0.22  1.0
  O  O11  1  0.95  0.35  0.42  1.0
  O  O12  1  0.95  0.65  0.06  1.0
  O  O13  1  0.95  0.65  0.86  1.0

Na Na Ca Ca As As O O O O O O O O
CaNaAsO4 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Ca(1), one As(1), and one O(7) atom. The Na(1)-Ca(1) bond length is 2.09 Å. The Na(1)-As(1) bond length is 0.39 Å. The Na(1)-O(7) bond length is 2.13 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Ca(1), one As(2), and one O(8) atom. The Na(2)-Ca(1) bond length is 2.27 Å. The Na(2)-As(2) bond length is 0.39 Å. The Na(2)-O(8) bond length is 2.13 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one O(3), one O(4), one O(7), and one O(8) atom. The Ca(1)-O(3) bond length is 2.63 Å. The Ca(1)-O(4) bond length is 2.45 Å. The Ca(1)-O(7) bond length is 2.71 Å. The Ca(1)-O(8) bond length is 2.42 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(8) atom. The Ca(2)-O(1) bond length is 1.89 Å. The Ca(2)-O(2) bond length is 2.63 Å. The Ca(2)-O(4) bond length is 2.11 Å. The Ca(2)-O(8) bond length is 2.42 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted single-bond geometry to one Na(1), one O(3), and one O(5) atom. The As(1)-O(3) bond length is 1.48 Å. The As(1)-O(5) bond length is 2.10 Å. In the second As site, As(2) is bonded in a distorted single-bond geometry to one Na(2), one O(4), and one O(6) atom. The As(2)-O(4) bond length is 1.48 Å. The As(2)-O(6) bond length is 2.10 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(2) and one O(3) atom. The O(2)-O(3) bond length is 1.43 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one As(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one As(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one As(1) and one O(7) atom. The O(5)-O(7) bond length is 1.13 Å. In the sixth O site, O(6) is bonded in a distorted linear geometry to one As(2) and one O(8) atom. The O(6)-O(8) bond length is 1.13 Å. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Na(1), one Ca(1), and one O(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(2), one Ca(1), one Ca(2), and one O(6) atom.