data_KZrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   5.17
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAs2
_chemical_formula_sum   'K1 Zr1 As2'
_cell_volume   92.47
_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  0.23  1.0
  Zr  Zr3  1  0.52  0.59  0.18  1.0
  As  As0  1  0.0  0.0  0.16  1.0
  As  As1  1  0.52  0.59  0.12  1.0

data_KZrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.17
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAs2
_chemical_formula_sum   'K1 Zr1 As2'
_cell_volume   92.47
_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  0.23  1.0
  Zr  Zr1  1  0.52  0.59  0.18  1.0
  As  As2  1  0.0  0.0  0.16  1.0
  As  As3  1  0.52  0.59  0.12  1.0

K Zr As As
K Zr As As 0 2 o o o 1 3 o o o 