data_Ca2ZrTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   11.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrTa
_chemical_formula_sum   'Ca2 Zr1 Ta1'
_cell_volume   103.69
_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  0.75  0.0  0.09  1.0
  Ca  Ca1  1  0.75  0.0  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.83  1.0

data_Ca2ZrTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   11.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrTa
_chemical_formula_sum   'Ca2 Zr1 Ta1'
_cell_volume   103.69
_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  0.75  0.0  0.09  1.0
  Ca  Ca1  1  0.75  0.0  0.57  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.83  1.0

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