data_[Ca6Tm4Ta2As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0034]
_cell_length_b [12.1197]
_cell_length_c [7.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tm2TaAs6]
_chemical_formula_sum '[Ca6 Tm4 Ta2 As12]'
_cell_volume [576.7242]
_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
[
  Ca  Ca0  4  0.0000  0.1717  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tm  Tm2  4  0.0000  0.3339  0.0000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  As  As4  8  0.2323  0.1573  0.2253  1.0
  As  As5  4  0.2373  0.0000  0.7731  1.0
]