data_KTa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2As
_chemical_formula_sum   'K1 Ta2 As1'
_cell_volume   86.92
_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  K1  1  0.0  0.0  0.2  1.0
  Ta  Ta2  1  0.47  0.47  0.5  1.0
  Ta  Ta3  1  0.0  0.0  0.69  1.0
  As  As0  1  0.47  0.47  0.6  1.0

data_KTa2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTa2As
_chemical_formula_sum   'K2 Ta4 As2'
_cell_volume   173.83
_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  0.2  1.0
  Ta  Ta1  2  0.0  0.0  0.69  1.0
  Ta  Ta2  2  0.47  0.0  0.5  1.0
  As  As3  2  0.47  0.0  0.6  1.0

K Ta Ta As
K Ta Ta As 0 0 + o o 0 0 o + o 1 3 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 