data_[Ba1Ca2Sm1Se4]
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
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4614]
_cell_length_b [4.3030]
_cell_length_c [7.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2SmSe4]
_chemical_formula_sum '[Ba1 Ca2 Sm1 Se4]'
_cell_volume [228.8226]
_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  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  1  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  2  0.2326  0.0000  0.7271  1.0
  Se  Se5  2  0.2430  0.5000  0.2626  1.0
]