data_BaCaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   148.25
_cell_angle_beta   130.77
_cell_angle_gamma   59.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZr
_chemical_formula_sum   'Ba1 Ca1 Zr1'
_cell_volume   108.62
_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  0.0  0.0  0.22  1.0
  Ca  Ca1  1  0.0  0.0  0.63  1.0
  Zr  Zr2  1  0.0  0.0  0.69  1.0

data_BaCaZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.42
_cell_length_c   6.5
_cell_angle_alpha   114.62
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZr
_chemical_formula_sum   'Ba1 Ca1 Zr1'
_cell_volume   108.62
_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  0.78  0.78  0.78  1.0
  Ca  Ca1  1  0.37  0.37  0.37  1.0
  Zr  Zr2  1  0.31  0.31  0.31  1.0

Ba Ca Zr
Ba Ca Zr 0 2 o o o 0 1 o o o 1 2 o o o 