data_KCoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   32.47
_cell_angle_beta   32.47
_cell_angle_gamma   32.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoAs2
_chemical_formula_sum   'K1 Co1 As2'
_cell_volume   86.32
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.88  1.0
  As  As0  1  0.0  0.0  0.17  1.0
  As  As1  1  0.0  0.0  0.59  1.0

data_KCoAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   108.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCoAs2
_chemical_formula_sum   'K2 Co2 As4'
_cell_volume   172.64
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.12  1.0
  As  As2  2  0.0  0.0  0.41  1.0
  As  As3  2  0.0  0.0  0.83  1.0

K Co As As
K Co As As 0 1 o o - 0 2 o o o 1 3 o o o 