data_[Sr1Mg1Cu2O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.1914]
_cell_length_b [3.9435]
_cell_length_c [7.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SrMgCu2O3]
_chemical_formula_sum '[Sr1 Mg1 Cu2 O3]'
_cell_volume [90.5417]
_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
[
  Sr  Sr0  1  0.5000  0.0000  0.0000  1
  Mg  Mg1  1  0.5000  0.0000  0.5000  1
  Cu  Cu2  2  0.0000  0.5000  0.2919  1
  O  O3  2  0.0000  0.0000  0.3091  1
  O  O4  1  0.0000  0.5000  0.0000  1
]