data_CaMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   130.39
_cell_angle_beta   130.39
_cell_angle_gamma   72.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgZr2
_chemical_formula_sum   'Ca1 Mg1 Zr2'
_cell_volume   100.53
_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  0.36  0.26  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.36  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.52  1.0

data_CaMgZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.62
_cell_angle_alpha   114.81
_cell_angle_beta   114.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgZr2
_chemical_formula_sum   'Ca1 Mg1 Zr2'
_cell_volume   100.53
_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  0.1  0.36  0.1  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.48  0.0  0.48  1.0
  Zr  Zr3  1  0.74  0.0  0.1  1.0

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