data_Ca(MgZr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93
_cell_length_b   7.93
_cell_length_c   7.93
_cell_angle_alpha   148.56
_cell_angle_beta   148.56
_cell_angle_gamma   45.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgZr)2
_chemical_formula_sum   'Ca1 Mg2 Zr2'
_cell_volume   135.21
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.79  1.0
  Mg  Mg2  1  0.0  0.0  0.86  1.0
  Zr  Zr3  1  0.0  0.15  0.66  1.0
  Zr  Zr4  1  0.15  0.0  0.66  1.0

data_Ca(MgZr)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   112.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(MgZr)2
_chemical_formula_sum   'Ca2 Mg4 Zr4'
_cell_volume   270.42
_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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.29  0.5  0.79  1.0
  Mg  Mg2  2  0.36  0.5  0.86  1.0
  Zr  Zr3  4  0.09  0.43  0.51  1.0

Ca Mg Mg Zr Zr