data_Ca2YZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   134.03
_cell_angle_beta   134.03
_cell_angle_gamma   67.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YZr
_chemical_formula_sum   'Ca2 Y1 Zr1'
_cell_volume   131.07
_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  0.49  0.65  1.0
  Ca  Ca1  1  0.49  0.0  0.65  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.31  1.0

data_Ca2YZr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   123.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YZr
_chemical_formula_sum   'Ca4 Y2 Zr2'
_cell_volume   262.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.26  0.26  0.17  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Zr  Zr2  2  0.0  0.0  0.31  1.0

Ca Ca Y Zr