data_[Ba1Ca2Mg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.3042]
_cell_length_b [4.3042]
_cell_length_c [9.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaCa2Mg]
_chemical_formula_sum '[Ba1 Ca2 Mg1]'
_cell_volume [167.2007]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.7168  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0337  1.0
  Ca  Ca2  1  0.5000  0.5000  0.2832  1.0
  Mg  Mg3  1  0.0000  0.0000  0.4663  1.0
]