data_KTeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   3.04
_cell_angle_alpha   102.76
_cell_angle_beta   102.76
_cell_angle_gamma   118.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTeAs2
_chemical_formula_sum   'K1 Te1 As2'
_cell_volume   101.93
_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  K2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.31  0.0  0.0  1.0
  As  As0  1  0.65  0.19  0.0  1.0
  As  As1  1  0.65  0.81  0.0  1.0

data_KTeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.96
_cell_length_c   6.52
_cell_angle_alpha   116.8
_cell_angle_beta   102.76
_cell_angle_gamma   91.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTeAs2
_chemical_formula_sum   'K1 Te1 As2'
_cell_volume   101.93
_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  K0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.31  1.0
  As  As2  1  0.19  0.19  0.85  1.0
  As  As3  1  0.81  0.81  0.46  1.0

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