data_KCa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   149.16
_cell_angle_beta   128.04
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cu
_chemical_formula_sum   'K1 Ca2 Cu1'
_cell_volume   149.85
_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  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.16  0.29  1.0
  Ca  Ca1  1  0.92  0.0  0.9  1.0
  Cu  Cu2  1  0.0  0.0  0.19  1.0

data_KCa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.32
_cell_length_c   7.21
_cell_angle_alpha   115.98
_cell_angle_beta   105.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cu
_chemical_formula_sum   'K1 Ca2 Cu1'
_cell_volume   149.85
_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  0.0  0.9  0.99  1.0
  Ca  Ca2  1  0.84  0.13  0.13  1.0
  Cu  Cu3  1  0.0  0.19  0.19  1.0

K Ca Ca Cu