The compound described by Ca3Hg is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Hg(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. Hg(1) is bonded in a 8-coordinate geometry to two equivalent Ca(2) and six equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.971
_cell_length_b   10.292
_cell_length_c   6.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   569.982
_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
  Ca  Ca0  1  0.679  0.060  0.338  1.0
  Ca  Ca1  1  0.179  0.440  0.162  1.0
  Ca  Ca2  1  0.321  0.560  0.662  1.0
  Ca  Ca3  1  0.821  0.940  0.838  1.0
  Ca  Ca4  1  0.321  0.940  0.662  1.0
  Ca  Ca5  1  0.821  0.560  0.838  1.0
  Ca  Ca6  1  0.679  0.440  0.338  1.0
  Ca  Ca7  1  0.179  0.060  0.162  1.0
  Ca  Ca8  1  0.530  0.250  0.864  1.0
  Ca  Ca9  1  0.030  0.250  0.636  1.0
  Ca  Ca10  1  0.470  0.750  0.136  1.0
  Ca  Ca11  1  0.970  0.750  0.364  1.0
  Hg  Hg12  1  0.881  0.250  0.056  1.0
  Hg  Hg13  1  0.381  0.250  0.444  1.0
  Hg  Hg14  1  0.119  0.750  0.944  1.0
  Hg  Hg15  1  0.619  0.750  0.556  1.0
[/CIF]
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The compound described by Ca3Hg is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Hg(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. Hg(1) is bonded in a 8-coordinate geometry to two equivalent Ca(2) and six equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.971
_cell_length_b   10.292
_cell_length_c   6.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   569.982
_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
  Ca  Ca0  1  0.679  0.060  0.338  1.0
  Ca  Ca1  1  0.179  0.440  0.162  1.0
  Ca  Ca2  1  0.321  0.560  0.662  1.0
  Ca  Ca3  1  0.821  0.940  0.838  1.0
  Ca  Ca4  1  0.321  0.940  0.662  1.0
  Ca  Ca5  1  0.821  0.560  0.838  1.0
  Ca  Ca6  1  0.679  0.440  0.338  1.0
  Ca  Ca7  1  0.179  0.060  0.162  1.0
  Ca  Ca8  1  0.530  0.250  0.864  1.0
  Ca  Ca9  1  0.030  0.250  0.636  1.0
  Ca  Ca10  1  0.470  0.750  0.136  1.0
  Ca  Ca11  1  0.970  0.750  0.364  1.0
  Hg  Hg12  1  0.881  0.250  0.056  1.0
  Hg  Hg13  1  0.381  0.250  0.444  1.0
  Hg  Hg14  1  0.119  0.750  0.944  1.0
  Hg  Hg15  1  0.619  0.750  0.556  1.0
[/CIF]
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