data_9004193
_chemical_name 'Ehrleite'
loop_
_publ_author_name
'Hawthorne F C'
'Grice J D'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 25
_journal_year 1987
_journal_page_first 767
_journal_page_last 774
_publ_section_title
;
 The crystal structure of ehrleite, a tetrahedral sheet structure
;
_chemical_formula_sum 'Ca2 Zn P3 Be O16 H4'
_cell_length_a 7.130
_cell_length_b 7.430
_cell_length_c 12.479
_cell_angle_alpha 94.3
_cell_angle_beta 102.1
_cell_angle_gamma 82.7
_cell_volume 640.363
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ca1   0.27460   0.00090   0.55200   1.00000   0.01000
Ca2   0.01900   0.95480   0.20760   1.00000   0.01470
Zn   0.14240   0.46300   0.18200   1.00000   0.01290
P1   0.05420   0.28100   0.37900   1.00000   0.00790
P2   0.35870   0.69430   0.37730   1.00000   0.00830
P3   0.24540   0.36980  -0.04030   0.89000   0.00810
P4   0.14200   0.36600   0.81500   0.11000   0.00810
Be   0.26750   0.49920   0.54920   1.00000   0.00800
O1  -0.00470   0.09510   0.39180   1.00000   0.01120
O2   0.13670   0.26170   0.27130   1.00000   0.01240
O3   0.21870   0.31390   0.48000   1.00000   0.01450
O4  -0.10940   0.43550   0.37230   1.00000   0.01200
O5   0.41840   0.88600   0.39270   1.00000   0.01330
O6   0.26430   0.67080   0.47510   1.00000   0.01340
O7   0.20980   0.68330   0.27050   1.00000   0.01440
O8   0.52640   0.54400   0.36870   1.00000   0.01250
O9   0.32120   0.42610   0.08070   1.00000   0.01710
O10   0.43260   0.32770  -0.09410   1.00000   0.01550
O11   0.14670   0.20130  -0.05520   1.00000   0.02000
O12   0.12240   0.52770  -0.09930   1.00000   0.01460
O-H13   0.45630  -0.18170   0.69810   1.00000   0.01640
O-H14   0.19860   0.20790   0.70540   1.00000   0.01410
O-H15  -0.25120   0.16240   0.13740   1.00000   0.02320
O-H16   0.26610   0.97490   0.11040   1.00000   0.02930