data_CaMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   150.07
_cell_angle_beta   132.73
_cell_angle_gamma   56.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgZr2
_chemical_formula_sum   'Ca1 Mg1 Zr2'
_cell_volume   101.5
_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  0.74  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.62  0.14  1.0
  Zr  Zr3  1  0.69  0.0  0.6  1.0

data_CaMgZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.24
_cell_length_c   6.53
_cell_angle_alpha   113.64
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgZr2
_chemical_formula_sum   'Ca1 Mg1 Zr2'
_cell_volume   101.5
_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  0.74  0.74  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.6  0.91  1.0
  Zr  Zr3  1  0.38  0.53  0.53  1.0

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