data_[Ca4Mg4Ti4]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9109]
_cell_length_b [3.2282]
_cell_length_c [8.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMgTi]
_chemical_formula_sum '[Ca4 Mg4 Ti4]'
_cell_volume [304.0528]
_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  0.0743  0.0000  0.2718  1
  Ca  Ca1  2  0.2589  0.5000  0.0188  1
  Mg  Mg2  2  0.0667  0.0000  0.6529  1
  Mg  Mg3  2  0.4545  0.0000  0.8701  1
  Ti  Ti4  2  0.2756  0.5000  0.6053  1
  Ti  Ti5  2  0.3655  0.0000  0.4166  1
]