data_LiCo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2As
_chemical_formula_sum   'Li1 Co2 As1'
_cell_volume   46.57
_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  Li3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.47  0.47  0.01  1.0
  Co  Co2  1  0.47  0.47  0.41  1.0
  As  As0  1  0.0  0.0  0.71  1.0

data_LiCo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCo2As
_chemical_formula_sum   'Li2 Co4 As2'
_cell_volume   93.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.47  0.0  0.01  1.0
  Co  Co2  2  0.47  0.0  0.41  1.0
  As  As3  2  0.0  0.0  0.71  1.0

Li Co Co As
LiCo2As crystallizes in the monoclinic Cm space group. Li(1) is bonded to four equivalent Co(1) and one As(1) atom to form a mixture of distorted corner and edge-sharing LiCo4As square pyramids. There are a spread of Li(1)-Co(1) bond distances ranging from 1.93-2.22 Å. The Li(1)-As(1) bond length is 1.56 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and one Co(2) atom. The Co(1)-Co(2) bond length is 2.19 Å. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent As(1) atoms. There are a spread of Co(2)-As(1) bond distances ranging from 2.52-2.74 Å. As(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Co(2) atoms.