data_Ca2BiAsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiAsO6
_chemical_formula_sum   'Ca4 Bi2 As2 O12'
_cell_volume   307.03
_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
  Ca  Ca0  1  0.8  0.7  0.27  1.0
  Ca  Ca1  1  0.23  0.7  0.27  1.0
  Ca  Ca2  1  0.8  0.3  0.47  1.0
  Ca  Ca3  1  0.23  0.3  0.47  1.0
  Bi  Bi4  1  0.51  0.92  0.41  1.0
  Bi  Bi5  1  0.51  0.08  0.22  1.0
  As  As6  1  0.51  0.15  0.51  1.0
  As  As7  1  0.51  0.85  0.71  1.0
  O  O8  1  0.13  0.97  0.87  1.0
  O  O9  1  0.1  0.91  0.15  1.0
  O  O10  1  0.1  0.09  0.34  1.0
  O  O11  1  0.9  0.97  0.87  1.0
  O  O12  1  0.51  0.86  0.59  1.0
  O  O13  1  0.9  0.03  0.07  1.0
  O  O14  1  0.51  0.14  0.79  1.0
  O  O15  1  0.13  0.03  0.07  1.0
  O  O16  1  0.51  0.42  0.45  1.0
  O  O17  1  0.93  0.09  0.34  1.0
  O  O18  1  0.51  0.58  0.25  1.0
  O  O19  1  0.93  0.91  0.15  1.0

data_Ca2BiAsO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   106.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiAsO6
_chemical_formula_sum   'Ca4 Bi2 As2 O12'
_cell_volume   307.03
_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
  Ca  Ca0  1  0.27  0.23  0.7  1.0
  Ca  Ca1  1  0.27  0.8  0.7  1.0
  Ca  Ca2  1  0.47  0.23  0.3  1.0
  Ca  Ca3  1  0.47  0.8  0.3  1.0
  Bi  Bi4  1  0.22  0.51  0.08  1.0
  Bi  Bi5  1  0.41  0.51  0.92  1.0
  As  As6  1  0.51  0.51  0.15  1.0
  As  As7  1  0.71  0.51  0.85  1.0
  O  O8  1  0.07  0.13  0.03  1.0
  O  O9  1  0.07  0.9  0.03  1.0
  O  O10  1  0.15  0.1  0.91  1.0
  O  O11  1  0.15  0.93  0.91  1.0
  O  O12  1  0.25  0.51  0.58  1.0
  O  O13  1  0.34  0.1  0.09  1.0
  O  O14  1  0.34  0.93  0.09  1.0
  O  O15  1  0.45  0.51  0.42  1.0
  O  O16  1  0.59  0.51  0.86  1.0
  O  O17  1  0.79  0.51  0.14  1.0
  O  O18  1  0.87  0.13  0.97  1.0
  O  O19  1  0.87  0.9  0.97  1.0

Ca Ca Ca Ca Bi Bi As As O O O O O O O O O O O O
Ca Ca Ca Ca Bi Bi As As O O O O O O O O O O O O 0 18 o o o 0 19 o o o 1 9 o o o 1 18 o o o 1 12 o o o 1 4 o o o 2 6 o o o 2 16 o o o 2 17 o o o 3 10 o o o 3 16 o o o 4 12 o o o 4 5 o + o 4 6 o + o 5 6 o o o 6 14 o o o 7 12 o o o 8 15 o + + 9 15 o + o 9 19 - o o 10 17 - o o 11 13 o + + 13 19 o - o 16 18 o o o 
Ca2BiAsO6 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The Ca(1)-O(11) bond length is 2.09 Å. The Ca(1)-O(12) bond length is 1.74 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Bi(1), one O(11), and one O(2) atom. The Ca(2)-Bi(1) bond length is 2.42 Å. The Ca(2)-O(11) bond length is 2.59 Å. The Ca(2)-O(2) bond length is 2.19 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one As(1) and one O(10) atom. The Ca(3)-As(1) bond length is 2.14 Å. The Ca(3)-O(10) bond length is 2.19 Å. In the fourth Ca site, Ca(4) is bonded in a distorted bent 120 degrees geometry to one O(11), one O(3), and one O(9) atom. The Ca(4)-O(11) bond length is 2.82 Å. The Ca(4)-O(3) bond length is 1.74 Å. The Ca(4)-O(9) bond length is 2.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one Ca(2), one Bi(2), one O(11), and one O(5) atom. The Bi(1)-Bi(2) bond length is 1.66 Å. The Bi(1)-O(11) bond length is 2.73 Å. The Bi(1)-O(5) bond length is 1.10 Å. In the second Bi site, Bi(2) is bonded in a 3-coordinate geometry to one Bi(1), one As(1), and one O(7) atom. The Bi(2)-As(1) bond length is 1.73 Å. The Bi(2)-O(7) bond length is 2.44 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to one Ca(3), one Bi(2), one O(7), and one O(9) atom. The As(1)-O(7) bond length is 1.55 Å. The As(1)-O(9) bond length is 2.13 Å. In the second As site, As(2) is bonded in a single-bond geometry to one O(5) atom. The As(2)-O(5) bond length is 0.65 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one O(8) atom. The O(1)-O(8) bond length is 1.22 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one O(12), and one O(8) atom. The O(2)-O(12) bond length is 1.30 Å. The O(2)-O(8) bond length is 1.00 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(4) and one O(10) atom. The O(3)-O(10) bond length is 1.30 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one O(6) atom. The O(4)-O(6) bond length is 1.22 Å. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Bi(1) and one As(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one O(12) and one O(4) atom. The O(6)-O(12) bond length is 1.12 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Bi(2) and one As(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(1) and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(4), one As(1), and one O(11) atom. The O(9)-O(11) bond length is 1.60 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(3) and one O(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), one Bi(1), and one O(9) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Ca(1), one O(2), and one O(6) atom.