The structure described by LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. Li(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Ca(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiCa4(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   6.178
_cell_length_c   6.178
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   181.555
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  B  B5  1  0.500  0.000  0.500  1.0
  B  B6  1  0.000  0.500  0.500  1.0
  B  B7  1  0.500  0.500  0.000  1.0
  N  N8  1  0.312  0.312  0.000  1.0
  N  N9  1  0.688  0.688  0.000  1.0
  N  N10  1  0.312  0.000  0.312  1.0
  N  N11  1  0.000  0.688  0.688  1.0
  N  N12  1  0.000  0.312  0.312  1.0
  N  N13  1  0.688  0.000  0.688  1.0
[/CIF]
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The structure described by LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. Li(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Ca(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiCa4(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   6.178
_cell_length_c   6.178
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   181.555
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  B  B5  1  0.500  0.000  0.500  1.0
  B  B6  1  0.000  0.500  0.500  1.0
  B  B7  1  0.500  0.500  0.000  1.0
  N  N8  1  0.312  0.312  0.000  1.0
  N  N9  1  0.688  0.688  0.000  1.0
  N  N10  1  0.312  0.000  0.312  1.0
  N  N11  1  0.000  0.688  0.688  1.0
  N  N12  1  0.000  0.312  0.312  1.0
  N  N13  1  0.688  0.000  0.688  1.0
[/CIF]
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