data_BaCaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   4.21
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZr2
_chemical_formula_sum   'Ba1 Ca1 Zr2'
_cell_volume   136.62
_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
  Ba  Ba0  1  0.5  0.11  0.12  1.0
  Ca  Ca1  1  0.7  0.0  0.31  1.0
  Zr  Zr2  1  0.0  0.11  0.42  1.0
  Zr  Zr3  1  0.78  0.0  0.65  1.0

data_BaCaZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.21
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZr2
_chemical_formula_sum   'Ba1 Ca1 Zr2'
_cell_volume   136.62
_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
  Ba  Ba0  1  0.5  0.11  0.12  1.0
  Ca  Ca1  1  0.7  0.0  0.31  1.0
  Zr  Zr2  1  0.0  0.11  0.42  1.0
  Zr  Zr3  1  0.78  0.0  0.65  1.0

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