data_CaZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.73
_cell_length_c   3.33
_cell_angle_alpha   76.02
_cell_angle_beta   75.39
_cell_angle_gamma   28.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCu
_chemical_formula_sum   'Ca1 Zr1 Cu1'
_cell_volume   70.01
_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  0.33  0.38  0.24  1.0
  Zr  Zr2  1  0.33  0.38  0.76  1.0
  Cu  Cu1  1  0.33  0.38  0.64  1.0

data_CaZrCu
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.33
_cell_length_b   12.64
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   CaZrCu
_chemical_formula_sum   'Ca2 Zr2 Cu2'
_cell_volume   140.05
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.0  0.44  1.0
  Zr  Zr1  2  0.0  0.0  0.91  1.0
  Cu  Cu2  2  0.0  0.0  0.04  1.0

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