data_LiCoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   137.42
_cell_angle_beta   137.42
_cell_angle_gamma   61.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoAs2
_chemical_formula_sum   'Li1 Co1 As2'
_cell_volume   56.67
_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  Co2  1  0.0  0.82  0.15  1.0
  As  As0  1  0.82  0.0  0.15  1.0
  As  As1  1  0.0  0.0  0.29  1.0

data_LiCoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   5.0
_cell_angle_alpha   111.29
_cell_angle_beta   111.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoAs2
_chemical_formula_sum   'Li1 Co1 As2'
_cell_volume   56.67
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.67  0.82  0.67  1.0
  As  As2  1  0.71  0.0  0.71  1.0
  As  As3  1  0.85  0.0  0.67  1.0

Li Co As As
Li Co As As 0 2 - o o 0 1 o - o 0 3 o o o 1 3 o + o 2 3 + o o 