data_[Ba1Cu2Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4815]
_cell_length_b [4.3200]
_cell_length_c [5.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaCu2Si]
_chemical_formula_sum '[Ba1 Cu2 Si1]'
_cell_volume [98.9867]
_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  0.7755  0.5000  0.2548  1
  Cu  Cu1  1  0.2806  0.5000  0.7480  1
  Si  Si2  1  0.4676  0.0000  0.7121  1
  Cu  Cu3  1  0.9762  0.0000  0.7851  1
]