data_KCa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   151.12
_cell_angle_beta   125.66
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zr
_chemical_formula_sum   'K1 Ca2 Zr1'
_cell_volume   157.39
_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
  Ca  Ca0  1  0.84  0.0  0.42  1.0
  Ca  Ca1  1  0.0  0.38  0.89  1.0
  Zr  Zr3  1  0.0  0.0  0.32  1.0

data_KCa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.76
_cell_length_c   7.4
_cell_angle_alpha   117.17
_cell_angle_beta   104.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zr
_chemical_formula_sum   'K1 Ca2 Zr1'
_cell_volume   157.39
_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
  Ca  Ca1  1  0.11  0.48  0.48  1.0
  Ca  Ca2  1  0.42  0.58  0.42  1.0
  Zr  Zr3  1  0.68  0.68  0.68  1.0

K Ca Ca Zr