data_[Ca4Mg4Zr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0550]
_cell_length_b [3.3268]
_cell_length_c [19.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaMgZr]
_chemical_formula_sum '[Ca4 Mg4 Zr4]'
_cell_volume [332.7020]
_cell_formula_units_Z [4]
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  2  0.5000  0.0000  0.5990  1
  Ca  Ca1  2  0.5000  0.0000  0.7827  1
  Mg  Mg2  2  0.0000  0.0000  0.1883  1
  Mg  Mg3  2  0.0000  0.0000  0.3784  1
  Zr  Zr4  2  0.0000  0.0000  0.0115  1
  Zr  Zr5  2  0.5000  0.0000  0.9494  1
]