data_CaLaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   148.24
_cell_angle_beta   134.8
_cell_angle_gamma   56.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaZr
_chemical_formula_sum   'Ca1 La1 Zr1'
_cell_volume   95.14
_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  0.14  1.0
  La  La1  1  0.0  0.0  0.71  1.0
  Zr  Zr2  1  0.0  0.0  0.56  1.0

data_CaLaZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.88
_cell_length_c   6.35
_cell_angle_alpha   112.6
_cell_angle_beta   105.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaZr
_chemical_formula_sum   'Ca1 La1 Zr1'
_cell_volume   95.14
_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  0.86  0.86  0.86  1.0
  La  La1  1  0.29  0.29  0.29  1.0
  Zr  Zr2  1  0.44  0.44  0.44  1.0

Ca La Zr
Ca La Zr 0 1 o o - 0 2 o o o 1 2 o o o 