data_[Ba1Ca2Ac1Te4]
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
  Ac  1.1000  1.9500  1.2600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.1078]
_cell_length_b [4.6762]
_cell_length_c [8.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2AcTe4]
_chemical_formula_sum '[Ba1 Ca2 Ac1 Te4]'
_cell_volume [291.4185]
_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
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Ca  Ca2  1  0.0000  0.5000  0.5000  1
  Ac  Ac3  1  0.5000  0.0000  0.5000  1
  Te  Te4  2  0.2272  0.0000  0.7353  1
  Te  Te5  2  0.2311  0.5000  0.2498  1
]