data_[Ca2La2Mg28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.5639]
_cell_length_b [6.6259]
_cell_length_c [11.5479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaLaMg14]
_chemical_formula_sum '[Ca2 La2 Mg28]'
_cell_volume [808.3064]
_cell_formula_units_Z [2]
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  0.1640  1.0
  La  La1  2  0.5000  0.0000  0.6639  1.0
  Mg  Mg2  8  0.2378  0.2494  0.0807  1.0
  Mg  Mg3  4  0.0000  0.2498  0.4162  1.0
  Mg  Mg4  4  0.2444  0.0000  0.8363  1.0
  Mg  Mg5  4  0.2476  0.0000  0.3362  1.0
  Mg  Mg6  4  0.5000  0.2458  0.9183  1.0
  Mg  Mg7  2  0.0000  0.0000  0.1677  1.0
  Mg  Mg8  2  0.0000  0.0000  0.6676  1.0
]