The compound described by CaPSe3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.909
_cell_length_b   7.583
_cell_length_c   9.686
_cell_angle_alpha   90.000
_cell_angle_beta   92.030
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.168
_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  0.963  0.385  0.247  1.0
  Ca  Ca1  1  0.463  0.115  0.747  1.0
  Ca  Ca2  1  0.537  0.885  0.253  1.0
  Ca  Ca3  1  0.037  0.615  0.753  1.0
  P  P4  1  0.064  0.894  0.436  1.0
  P  P5  1  0.936  0.106  0.564  1.0
  P  P6  1  0.436  0.394  0.064  1.0
  P  P7  1  0.564  0.606  0.936  1.0
  Se  Se8  1  0.122  0.012  0.236  1.0
  Se  Se9  1  0.677  0.201  0.450  1.0
  Se  Se10  1  0.823  0.701  0.050  1.0
  Se  Se11  1  0.323  0.799  0.550  1.0
  Se  Se12  1  0.340  0.810  0.936  1.0
  Se  Se13  1  0.160  0.310  0.564  1.0
  Se  Se14  1  0.660  0.190  0.064  1.0
  Se  Se15  1  0.840  0.690  0.436  1.0
  Se  Se16  1  0.378  0.512  0.264  1.0
  Se  Se17  1  0.878  0.988  0.764  1.0
  Se  Se18  1  0.622  0.488  0.736  1.0
  Se  Se19  1  0.177  0.299  0.950  1.0
[/CIF]
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The compound described by CaPSe3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.909
_cell_length_b   7.583
_cell_length_c   9.686
_cell_angle_alpha   90.000
_cell_angle_beta   92.030
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.168
_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  0.963  0.385  0.247  1.0
  Ca  Ca1  1  0.463  0.115  0.747  1.0
  Ca  Ca2  1  0.537  0.885  0.253  1.0
  Ca  Ca3  1  0.037  0.615  0.753  1.0
  P  P4  1  0.064  0.894  0.436  1.0
  P  P5  1  0.936  0.106  0.564  1.0
  P  P6  1  0.436  0.394  0.064  1.0
  P  P7  1  0.564  0.606  0.936  1.0
  Se  Se8  1  0.122  0.012  0.236  1.0
  Se  Se9  1  0.677  0.201  0.450  1.0
  Se  Se10  1  0.823  0.701  0.050  1.0
  Se  Se11  1  0.323  0.799  0.550  1.0
  Se  Se12  1  0.340  0.810  0.936  1.0
  Se  Se13  1  0.160  0.310  0.564  1.0
  Se  Se14  1  0.660  0.190  0.064  1.0
  Se  Se15  1  0.840  0.690  0.436  1.0
  Se  Se16  1  0.378  0.512  0.264  1.0
  Se  Se17  1  0.878  0.988  0.764  1.0
  Se  Se18  1  0.622  0.488  0.736  1.0
  Se  Se19  1  0.177  0.299  0.950  1.0
[/CIF]
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