The material structure described by BaCaFeF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. Fe(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.700
_cell_length_b   5.706
_cell_length_c   9.947
_cell_angle_alpha   88.478
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.080
_cell_formula_units_Z   4
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  0.335  0.734  0.508  1.0
  Ba  Ba1  1  0.835  0.266  0.992  1.0
  Ba  Ba2  1  0.665  0.266  0.492  1.0
  Ba  Ba3  1  0.165  0.734  0.008  1.0
  Ca  Ca4  1  0.414  0.284  0.828  1.0
  Ca  Ca5  1  0.914  0.716  0.672  1.0
  Ca  Ca6  1  0.086  0.284  0.328  1.0
  Ca  Ca7  1  0.586  0.716  0.172  1.0
  Fe  Fe8  1  0.626  0.807  0.805  1.0
  Fe  Fe9  1  0.374  0.193  0.195  1.0
  Fe  Fe10  1  0.874  0.807  0.305  1.0
  Fe  Fe11  1  0.126  0.193  0.695  1.0
  F  F12  1  0.410  0.899  0.101  1.0
  F  F13  1  0.026  0.656  0.369  1.0
  F  F14  1  0.712  0.536  0.729  1.0
  F  F15  1  0.288  0.464  0.271  1.0
  F  F16  1  0.462  0.077  0.353  1.0
  F  F17  1  0.796  0.707  0.478  1.0
  F  F18  1  0.775  0.992  0.742  1.0
  F  F19  1  0.962  0.923  0.147  1.0
  F  F20  1  0.474  0.656  0.869  1.0
  F  F21  1  0.212  0.464  0.771  1.0
  F  F22  1  0.090  0.899  0.601  1.0
  F  F23  1  0.590  0.101  0.899  1.0
  F  F24  1  0.275  0.008  0.758  1.0
  F  F25  1  0.961  0.602  0.878  1.0
  F  F26  1  0.538  0.923  0.647  1.0
  F  F27  1  0.038  0.077  0.853  1.0
  F  F28  1  0.225  0.008  0.258  1.0
  F  F29  1  0.910  0.101  0.399  1.0
  F  F30  1  0.461  0.398  0.622  1.0
  F  F31  1  0.974  0.344  0.631  1.0
  F  F32  1  0.039  0.398  0.122  1.0
  F  F33  1  0.725  0.992  0.242  1.0
  F  F34  1  0.539  0.602  0.378  1.0
  F  F35  1  0.296  0.293  0.022  1.0
  F  F36  1  0.204  0.293  0.522  1.0
  F  F37  1  0.704  0.707  0.978  1.0
  F  F38  1  0.526  0.344  0.131  1.0
  F  F39  1  0.788  0.536  0.229  1.0
[/CIF]
.
The material structure described by BaCaFeF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. Fe(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.700
_cell_length_b   5.706
_cell_length_c   9.947
_cell_angle_alpha   88.478
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.080
_cell_formula_units_Z   4
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  0.335  0.734  0.508  1.0
  Ba  Ba1  1  0.835  0.266  0.992  1.0
  Ba  Ba2  1  0.665  0.266  0.492  1.0
  Ba  Ba3  1  0.165  0.734  0.008  1.0
  Ca  Ca4  1  0.414  0.284  0.828  1.0
  Ca  Ca5  1  0.914  0.716  0.672  1.0
  Ca  Ca6  1  0.086  0.284  0.328  1.0
  Ca  Ca7  1  0.586  0.716  0.172  1.0
  Fe  Fe8  1  0.626  0.807  0.805  1.0
  Fe  Fe9  1  0.374  0.193  0.195  1.0
  Fe  Fe10  1  0.874  0.807  0.305  1.0
  Fe  Fe11  1  0.126  0.193  0.695  1.0
  F  F12  1  0.410  0.899  0.101  1.0
  F  F13  1  0.026  0.656  0.369  1.0
  F  F14  1  0.712  0.536  0.729  1.0
  F  F15  1  0.288  0.464  0.271  1.0
  F  F16  1  0.462  0.077  0.353  1.0
  F  F17  1  0.796  0.707  0.478  1.0
  F  F18  1  0.775  0.992  0.742  1.0
  F  F19  1  0.962  0.923  0.147  1.0
  F  F20  1  0.474  0.656  0.869  1.0
  F  F21  1  0.212  0.464  0.771  1.0
  F  F22  1  0.090  0.899  0.601  1.0
  F  F23  1  0.590  0.101  0.899  1.0
  F  F24  1  0.275  0.008  0.758  1.0
  F  F25  1  0.961  0.602  0.878  1.0
  F  F26  1  0.538  0.923  0.647  1.0
  F  F27  1  0.038  0.077  0.853  1.0
  F  F28  1  0.225  0.008  0.258  1.0
  F  F29  1  0.910  0.101  0.399  1.0
  F  F30  1  0.461  0.398  0.622  1.0
  F  F31  1  0.974  0.344  0.631  1.0
  F  F32  1  0.039  0.398  0.122  1.0
  F  F33  1  0.725  0.992  0.242  1.0
  F  F34  1  0.539  0.602  0.378  1.0
  F  F35  1  0.296  0.293  0.022  1.0
  F  F36  1  0.204  0.293  0.522  1.0
  F  F37  1  0.704  0.707  0.978  1.0
  F  F38  1  0.526  0.344  0.131  1.0
  F  F39  1  0.788  0.536  0.229  1.0
[/CIF]
.