data_CaZr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ta
_chemical_formula_sum   'Ca1 Zr2 Ta1'
_cell_volume   95.6
_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  0.07  1.0
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.89  0.0  0.15  1.0
  Ta  Ta1  1  0.89  0.0  0.36  1.0

data_CaZr2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ta
_chemical_formula_sum   'Ca1 Zr2 Ta1'
_cell_volume   95.6
_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  0.07  1.0
  Zr  Zr1  1  0.0  0.0  0.13  1.0
  Zr  Zr2  1  0.89  0.0  0.15  1.0
  Ta  Ta3  1  0.89  0.0  0.36  1.0

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