The material described by Ba3Cr2O8 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(12), one O(14), one O(16), one O(5), one O(7), one O(9), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(14), one O(16), two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(11), one O(13), one O(15), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(3), one O(6), one O(8), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), one O(9), two equivalent O(11), two equivalent O(13), and two equivalent O(15) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(12), one O(14), one O(16), and one O(2) atom. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(10), one O(4), one O(6), and one O(8) atom. In the third Cr site, Cr(3) is bonded in a tetrahedral geometry to one O(1), one O(11), one O(13), and one O(15) atom. In the fourth Cr site, Cr(4) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(7), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3) and one Cr(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(5), two equivalent Ba(2), and one Cr(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(6) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ba3Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   5.765
_cell_length_c   7.897
_cell_angle_alpha   68.669
_cell_angle_beta   89.985
_cell_angle_gamma   60.027
_symmetry_Int_Tables_number   1
_cell_volume   206.353
_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
  Ba  Ba0  1  0.977  0.003  1.000  1.0
  Ba  Ba1  1  0.204  0.588  0.618  1.0
  Ba  Ba2  1  0.792  0.412  0.382  1.0
  Cr  Cr3  1  0.406  0.185  0.222  1.0
  Cr  Cr4  1  0.592  0.815  0.778  1.0
  O  O5  1  0.358  0.342  0.987  1.0
  O  O6  1  0.704  0.652  0.013  1.0
  O  O7  1  0.719  0.548  0.696  1.0
  O  O8  1  0.716  0.038  0.692  1.0
  O  O9  1  0.243  0.027  0.700  1.0
  O  O10  1  0.269  0.974  0.301  1.0
  O  O11  1  0.266  0.454  0.302  1.0
  O  O12  1  0.754  0.962  0.309  1.0
[/CIF]
.
The material described by Ba3Cr2O8 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(12), one O(14), one O(16), one O(5), one O(7), one O(9), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(14), one O(16), two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(11), one O(13), one O(15), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(3), one O(6), one O(8), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), one O(9), two equivalent O(11), two equivalent O(13), and two equivalent O(15) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(12), one O(14), one O(16), and one O(2) atom. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(10), one O(4), one O(6), and one O(8) atom. In the third Cr site, Cr(3) is bonded in a tetrahedral geometry to one O(1), one O(11), one O(13), and one O(15) atom. In the fourth Cr site, Cr(4) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(7), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3) and one Cr(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(5), two equivalent Ba(2), and one Cr(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(6) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one Cr(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(6), and one Cr(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ba3Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   5.765
_cell_length_c   7.897
_cell_angle_alpha   68.669
_cell_angle_beta   89.985
_cell_angle_gamma   60.027
_symmetry_Int_Tables_number   1
_cell_volume   206.353
_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
  Ba  Ba0  1  0.977  0.003  1.000  1.0
  Ba  Ba1  1  0.204  0.588  0.618  1.0
  Ba  Ba2  1  0.792  0.412  0.382  1.0
  Cr  Cr3  1  0.406  0.185  0.222  1.0
  Cr  Cr4  1  0.592  0.815  0.778  1.0
  O  O5  1  0.358  0.342  0.987  1.0
  O  O6  1  0.704  0.652  0.013  1.0
  O  O7  1  0.719  0.548  0.696  1.0
  O  O8  1  0.716  0.038  0.692  1.0
  O  O9  1  0.243  0.027  0.700  1.0
  O  O10  1  0.269  0.974  0.301  1.0
  O  O11  1  0.266  0.454  0.302  1.0
  O  O12  1  0.754  0.962  0.309  1.0
[/CIF]
.