data_[Ca1Tm3]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5784]
_cell_length_b [5.7198]
_cell_length_c [6.2915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaTm3]
_chemical_formula_sum '[Ca1 Tm3]'
_cell_volume [128.7730]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.3314  1
  Tm  Tm1  1  0.0000  0.0000  0.9926  1
  Tm  Tm2  1  0.5000  0.0000  0.5111  1
  Tm  Tm3  1  0.5000  0.5000  0.8317  1
]