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 [P2/m]
_cell_length_a [3.8763]
_cell_length_b [6.1898]
_cell_length_c [6.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2Mg]
_chemical_formula_sum '[Ba1 Ca2 Mg1]'
_cell_volume [164.3025]
_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  0.0000  0.5000  0.5000  1
  Ca  Ca1  2  0.2955  0.0000  0.2328  1
  Mg  Mg2  1  0.5000  0.5000  0.0000  1
]