data_KCa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zr
_chemical_formula_sum   'K1 Ca2 Zr1'
_cell_volume   148.74
_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  0.29  1.0
  Ca  Ca0  1  0.0  0.0  0.27  1.0
  Ca  Ca1  1  0.98  0.0  0.02  1.0
  Zr  Zr3  1  0.98  0.0  0.97  1.0

data_KCa2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.96
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa2Zr
_chemical_formula_sum   'K2 Ca4 Zr2'
_cell_volume   297.47
_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  0.29  1.0
  Ca  Ca1  2  0.0  0.0  0.27  1.0
  Ca  Ca2  2  0.49  0.5  0.02  1.0
  Zr  Zr3  2  0.49  0.5  0.97  1.0

K Ca Ca Zr
K Ca Ca Zr 0 1 o o o 2 3 o o - 