data_CaZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.85
_cell_angle_alpha   117.21
_cell_angle_beta   117.21
_cell_angle_gamma   50.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCu2
_chemical_formula_sum   'Ca1 Zr1 Cu2'
_cell_volume   87.05
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.82  0.0  0.52  1.0
  Cu  Cu1  1  0.45  0.0  0.95  1.0
  Cu  Cu2  1  0.2  0.0  0.09  1.0

data_CaZrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.74
_cell_length_c   5.6
_cell_angle_alpha   68.32
_cell_angle_beta   69.0
_cell_angle_gamma   64.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCu2
_chemical_formula_sum   'Ca1 Zr1 Cu2'
_cell_volume   87.05
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.3  0.52  1.0
  Cu  Cu2  1  0.0  0.1  0.09  1.0
  Cu  Cu3  1  0.0  0.49  0.95  1.0

Ca Zr Cu Cu
Ca Zr Cu Cu 0 3 o o o 0 1 - o - 1 3 o o o 1 3 + o + 1 2 o o - 1 2 + o o 2 3 o o + 