data_[Ba2Sr4Ca2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0119]
_cell_length_b [4.2317]
_cell_length_c [7.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaSr2Ca]
_chemical_formula_sum '[Ba2 Sr4 Ca2]'
_cell_volume [428.1076]
_cell_formula_units_Z [2]
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  2  0.4965  0.0000  0.4937  1.0
  Sr  Sr1  2  0.0037  0.0000  0.0031  1.0
  Sr  Sr2  2  0.2517  0.0000  0.7558  1.0
  Ca  Ca3  2  0.2481  0.5000  0.2473  1.0
]