data_[Ba1Y1Mn1Cu1O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8996]
_cell_length_b [3.8996]
_cell_length_c [7.8288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaYMnCuO5]
_chemical_formula_sum '[Ba1 Y1 Mn1 Cu1 O5]'
_cell_volume [119.0520]
_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  0.9896  1.0
  Y  Y1  1  0.5000  0.5000  0.4593  1.0
  Mn  Mn2  1  0.0000  0.0000  0.6993  1.0
  Cu  Cu3  1  0.0000  0.0000  0.2435  1.0
  O  O4  2  0.0000  0.5000  0.2799  1.0
  O  O5  2  0.0000  0.5000  0.6432  1.0
  O  O6  1  0.0000  0.0000  0.9519  1.0
]